Citation: In addition to the original scientific reference, users of this form are requested to include the following citation in any publications resulting
from its use:

       Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and
       distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific
       Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest
       Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract
       DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
3-21++g-d.bas
!
! BASIS=3-21++G*
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
! Elements                             Reference --------
!        ---------- Na - Ar:  W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFree
! s, J.A. Pople and           J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 3-21++G*

                3-21++G* Split Valence + Diffuse + Polarization Basis
                -----------------------------------------------------
Elements      Contraction                       References
 H - He: (4s)        -> [3s]       J.S. Binkley, J.A. Pople and W.J. Hehre,
Li - Ne: (7s,4p)     -> [4s,3p]    J. Am. Chem. Soc. 102, 939 (1980).
Na - Ar: (10s,7p,1d) -> [5s,4p,1d] M.S. Gordon, J.S. Binkley, J.A. Pople, W.J.
                                   Pietro and W.J. Hehre, J. Am. Chem. Soc.
                                   104, 2797 (1983)
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).  R. Krishnam, J.S. Binkley, R. Seeger, J.A.
                   Pople, J. Chem. Phys. 72, 650 (1980).  P.M.W. Gill, B.G.
                   Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett.
                   197, 499 (1992).
**
Polarization Exponents: W. J. Pietro, M. M. Francl, W. J. Hehre, D.J. DeFrees,
                        J. A.  Pople and J. S. Binkley, J. Am. Chem. Soc. 104,
                        5039 (1982).
**
The 3-21G++ basis set adds a diffuse (s,p) shell to elements Li - Cl and a
single diffuse s to hydrogen.  These exponents were optimized for 8 small
anions using the 3-21G basis set at the HF level of theory by Clark et al.
Frisch, Pople and Binkley reoptimized the exponents at the MP4 level for both
neutral and anionic systems.
**
The 3-21G* basis set adds a single set of 6-term d functions to elements Na -
Ar to account for the participation of d functions in second row bonds. The
authors suggest that the 3-21G* basis not be considered a full polarized basis
set.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
3-21++g.bas
!
! BASIS=3-21++G
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 3-21++G

                     3-21++G Split Valence + Diffuse Basis
                     -------------------------------------
Elements      Contraction                       References
 H - He: (4s)        -> [3s]       J.S. Binkley, J.A. Pople and W.J. Hehre,
Li - Ne: (7s,4p)     -> [4s,3p]    J. Am. Chem. Soc. 102, 939 (1980).
Na - Ar: (10s,7p)    -> [5s,4p]    M.S. Gordon, J.S. Binkley, J.A. Pople, W.J.
                                   Pietro and W.J. Hehre, J. Am. Chem. Soc.
                                   104, 2797 (1983)
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).  R. Krishnam, J.S. Binkley, R. Seeger, J.A.
                   Pople, J. Chem. Phys. 72, 650 (1980).  P.M.W. Gill, B.G.
                   Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett.
                   197, 499 (1992).
**
The 3-21++G basis set adds a diffuse (s,p) shell to elements Li - Cl and a
single diffuse s to hydrogen.  These exponents were optimized for 8 small
anions using the 3-21G basis set at the HF level of theory by Clark et al.
Frisch, Pople and Binkley reoptimized the exponents at the MP4 level for both
neutral and anionic systems.
**
                          Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.497800    -0.497800    -0.497800     -0.50000
He  1-S                                            -2.86168
Li  2-S    -7.381804    -7.381804    -7.381804     -7.43273
Be  1-S   -14.487990   -14.487990   -14.487990    -14.57302
B   2-P                                           -24.52906
C   3-P                                           -37.68862
N   4-S                                           -54.40094
O   3-P                                           -74.80940
F   2-P   -98.876068   -98.875367                 -99.40935
Ne  1-S  -127.849901  -127.849901  -127.849901   -128.54710
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
3-21g-d-pol.bas
!
! BASIS=3-21G* Polarization
! Elements                             Reference --------
!        ---------- Na - Ar:  W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFree
! s, J.A. Pople and           J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
!
Elements supported

Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 3-21G* Polarization

                     3-21G* Polarization Functions
                     -----------------------------
Elements                             References
Na - Ar: (1d)  W. J. Pietro, M. M. Francl, W. J. Hehre, D.J. DeFrees,
               J. A.  Pople and J. S. Binkley, J. Am. Chem. Soc. 104,
               5039 (1982).
**
The 3-21G* polarization set amounts to a single 6-term d function for elements
Na - Ar to account for the participation of d functions in second row bonding.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
3-21g-d.bas
!
! BASIS=3-21G*
! Elements                             Reference --------
!        ---------- Na - Ar:  W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFree
! s, J.A. Pople and           J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 3-21G*

                     3-21G* Split Valence + Polarization Basis
                     -----------------------------------------
Elements      Contraction                       References
 H - He: (4s)        -> [3s]       J.S. Binkley, J.A. Pople and W.J. Hehre,
Li - Ne: (7s,4p)     -> [4s,3p]    J. Am. Chem. Soc. 102, 939 (1980).
Na - Ar: (10s,7p,1d) -> [5s,4p,1d] M.S. Gordon, J.S. Binkley, J.A. Pople, W.J.
                                   Pietro and W.J. Hehre, J. Am. Chem. Soc.
                                   104, 2797 (1983)
Polarization Exponents: W. J. Pietro, M. M. Francl, W. J. Hehre, D.J. DeFrees,
                        J. A.  Pople and J. S. Binkley, J. Am. Chem. Soc. 104,
                        5039 (1982).
**
The 3-21G* basis set adds a single set of 6-term d functions to elements Na -
Ar to account for the participation of d functions in second row bonds. The
authors suggest that the 3-21G* basis not be considered a full polarized basis
set.
Note: This basis uses 6-component d functions.
**
                     3-21G* Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.496199    -0.496199    -0.496199     -0.50000
He  1-S    -2.835680    -2.835680    -2.835680     -2.86168
Li  2-S    -7.381513    -7.381513    -7.381513     -7.43273
Be  1-S   -14.486820   -14.486820   -14.486820    -14.57302
B   2-P   -24.389762   -24.389634   -24.148989    -24.52906
C   3-P   -37.481070   -37.480389   -37.480389    -37.68862
N   4-S   -54.105390   -54.103658   -54.103658    -54.40094
O   3-P   -74.393657   -74.392512   -74.391782    -74.80940
F   2-P   -98.845009   -98.844645   -98.844230    -99.40935
Ne  1-S  -127.132546  -127.803824  -127.803824   -128.54710
Na  2-S  -160.854064  -160.854041  -160.854041   -161.85891
Mg  1-S  -198.468103  -198.468103  -198.468103   -199.61463
Al  2-P  -240.551046  -240.551024  -240.551010   -241.87671
Si  3-P  -287.344431  -287.344419  -287.344393   -288.85436
P   4-S  -339.000079  -339.000027  -339.000027   -340.71878
S   3-P  -395.551336  -395.551083  -395.550591   -397.50490
Cl  2-P  -457.276552  -457.276414  -457.276096   -459.48207
Ar  1-S  -524.342962  -524.342962  -524.342962   -526.81751
K   2-S  -596.152980  -596.152923  -596.152923   -599.16479
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
3-21g.bas
!
! BASIS=3-21G
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs


Basis Set Library Information on: 3-21G

                           3-21G Split Valence Basis
                           -------------------------
Elements      Contraction                       References
 H - He: (3s)        -> [2s]       J.S. Binkley, J.A. Pople and W.J. Hehre,
Li - Ne: (6s,3p)     -> [3s,2p]    J. Am. Chem. Soc. 102, 939 (1980).
Na - Ar: (9s,6p)     -> [4s,3p]    M.S. Gordon, J.S. Binkley, J.A. Pople, W.J.
                                   Pietro and W.J. Hehre, J. Am. Chem. Soc.
                                   104, 2797 (1983)
 K - Ca: (12s,9p)    -> [5s,4p]    K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7,
Ga - Kr: (12s,9p,3d) -> [5s,4p,1d] 359 (1986).
Sc - Zn: (12s,9p,3d) -> [5s,4p,2d] K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8,
                                   861 (1987).
Rb - Sr: (15s,12p,3d)-> [6s,5p,1d]
 Y - Cd: (15s,12p,6d)-> [6s,5p,3d] K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8,
In -  I: (15s,12p,6d)-> [6s,5p,2d] 880 (1987).
Cs     : (18s,12p,6d)-> [6s,5p,2d] A 3-21G quality set derived from the
                                   Huzinage MIDI basis sets.
                                   E.D. Glendening and D. Feller, J. Phys.
                                   Chem. 99, 3060 (1995).
**
The 3-21G basis set contains the same number of Gaussian primitives as the
STO-3G basis, but the valence electrons are described with two functions per
AO instead of one.  In most cases the 3-21G basis set gives results which are
as good as the more expensive 4-31G and 6-31G sets.
**
                     3-21G Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.496199    -0.496199    -0.496199     -0.50000
He  1-S    -2.835680    -2.835680    -2.835680     -2.86168
Li  2-S    -7.381513    -7.381513    -7.381513     -7.43273
Be  1-S   -14.486820   -14.486820   -14.486820    -14.57302
B   2-P   -24.389762   -24.389634   -24.148989    -24.52906
C   3-P   -37.481070   -37.480389   -37.480389    -37.68862
N   4-S   -54.105390   -54.103658   -54.103658    -54.40094
O   3-P   -74.393657   -74.392512   -74.391782    -74.80940
F   2-P   -98.845009   -98.844645   -98.844230    -99.40935
Ne  1-S  -127.132546  -127.803824  -127.803824   -128.54710
Na  2-S  -160.854064  -160.854041  -160.854041   -161.85891
Mg  1-S  -198.468103  -198.468103  -198.468103   -199.61463
Al  2-P  -240.551046  -240.551024  -240.551010   -241.87671
Si  3-P  -287.344431  -287.344419  -287.344393   -288.85436
P   4-S  -339.000079  -339.000027  -339.000027   -340.71878
S   3-P  -395.551336  -395.551083  -395.550591   -397.50490
Cl  2-P  -457.276552  -457.276414  -457.276096   -459.48207
Ar  1-S  -524.342962  -524.342962  -524.342962   -526.81751
K   2-S  -596.152980  -596.152923  -596.152923   -599.16479
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
3-21gsp.bas
!
! BASIS=3-21GSP
! Elements                             References --------
!         ----------  H - Ne: A.V. Mitin, G. Hirsch, R. J. Buenker, Chem. Phys.
!  Lett. 259, 151 (1996) Na - Ar: A.V. Mitin, G. Hirsch, R. J. Buenker, J. Comp
! . Chem. 18, 1200 (1997).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 3-21GSP

                3-21GSP Split Valence Basis
                ----------------------------
Elements      Contraction                       References
 H - He: (3s)    -> [2s]    A.V. Mitin, G. Hirsch and R. J. Buenker,
Li - Ne: (6s,3p) -> [3s,2p] Chem. Phys. Lett. 259, 151 (1996).
Na - Ar: (9s,6p) -> [4s,3p] A.V. Mitin, G. Hirsch and R. J. Buenker,
                            J. Comp. Chem. 18, 1200 (1997).
**
The 3-21GSP basis set family was obtained by reoptimizing the Gaussian
exponents and contraction coefficients, subject to the constraint that
the valence (s,p) shells share the same exponents. The resulting
energy lowerings were: C (-0.116 Eh), N (-0.151 Eh) and O (-0.197 Eh).
**
                     3-21GSP Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.496979    -0.496979    -0.496979     -0.50000
He  1-S    -2.835680    -2.835680    -2.835680     -2.86168
Li  2-S    -7.426766    -7.426754    -7.426754     -7.43273
Be  1-S   -14.555224   -14.555224   -14.555224    -14.57302
B   2-P   -24.473946   -24.473943                 -24.52906
C   3-P   -37.596126   -37.596107                 -37.68862
N   4-S   -54.255045   -54.254991   -54.254991    -54.40094
O   3-P   -74.588587   -74.588561                 -74.80940
F   2-P   -99.089341   -99.089333                 -99.40935
Ne  1-S  -128.100691  -128.100691  -128.100691   -128.54710
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
4-22gsp.bas
!
! BASIS=4-22GSP
! Elements                             References --------
!         ----------  H - Ne: A.V. Mitin, G. Hirsch, R. J. Buenker, Chem. Phys.
!  Lett. 259, 151 (1996) Na - Ar: A.V. Mitin, G. Hirsch, R. J. Buenker, J. Comp
! . Chem. 18, 1200 (1997).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 4-22GSP

                4-22GSP Split Valence Basis
                ----------------------------
Elements      Contraction                       References
 H - He: (4s)    -> [2s]    A.V. Mitin, G. Hirsch and R. J. Buenker,
Li - Ne: (8s,4p) -> [3s,2p] Chem. Phys. Lett. 259, 151 (1996).
Na - Mg: (12s,8p)-> [4s,3p] A.V. Mitin, G. Hirsch and R. J. Buenker,
Al - Ar: (12s,8p)-> [4s,3p] J. Comp. Chem. 18, 1200 (1997).
**
The 4-22GSP basis set family was obtained by reoptimizing the Gaussian
exponents and contraction coefficients, subject to the constraint that
the valence (s,p) shells share the same exponents.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
4-31g.bas
!
! BASIS=4-31G
!
Elements supported

H He Li Be B C N O F Ne P S Cl


Basis Set Library Information on: 4-31G

                           4-31G Split Valence Basis
                           -------------------------
Elements      Contraction                       References
 H - He: (4s)        -> [2s]       R. Ditchfield, W.J. Hehre and J.A. Pople,
Li - Ne: (8s,4p)     -> [3s,2p]    J. Chem. Phys. 54, 724 (1971).
 P - Cl: (12,8p)     -> [4s,3p]
**
Note: For Li and Be Gaussian actually uses a 5-21G set, as are given here.
      He and Ne are unpublished basis sets taken from the Gaussian program.
**
                          Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.498233    -0.498233    -0.498233     -0.50000
He  1-S                                            -2.86168
Li  2-S    -7.428464    -7.428464    -7.428464     -7.43273
Be  1-S   -14.556871                              -14.57302
B   2-P                                           -24.52906
C   3-P   -37.635052   -37.634172                 -37.68862
N   4-S                                           -54.40094
O   3-P   -74.704872                              -74.80940
F   2-P   -99.265481                              -99.40935
Al  2-P                                          -241.87671
Si  3-P                                          -288.85436
P   4-S                                          -340.71878
S   3-P  -397.051666  -397.051521                -397.50490
Cl  2-P                                          -459.48207
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31++g-d.bas
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31++g-dp.bas
!
! BASIS=6-31++G**
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
sis Set Library Information on: 6-31++G**

                           6-31++G** Split Valence Basis
                           -----------------------------
Elements      Contraction                       References
 H - He: (5s)        -> [3s]       W.J. Hehre, R. Ditchfield and J.A. Pople,
Li - Ne: (11s,5p)    -> [4s,3p]    J. Chem. Phys. 56, 2257 (1972).
                                   Note: Li and B come from J.D. Dill and J.A.
                                         Pople, J. Chem. Phys. 62, 2921 (1975)
Na - Ar: (17s,11p)   -> [5s,4p]    M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
                                   Binkley, M.S. Gordon, D.J. DeFrees and J.A.
                                   Pople, J. Chem. Phys. 77, 3654 (1982)
                                   Note: He and Ne are unpublished basis sets
                                         taken from the Gaussian program.
**
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).
**
The 6-31++G** basis set adds a diffuse (s,p) shell to elements Li - Cl and a
single diffuse s to hydrogen.
The 6-31G basis set uses 6 Gaussians to expand the 1s core of second period
elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31++g.bas
!
! BASIS=6-31++G
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca


Basis Set Library Information on: 6-31++G

                           6-31++G Split Valence Basis
                           ---------------------------
Elements      Contraction                       References
 H - He: (5s)        -> [3s]       W.J. Hehre, R. Ditchfield and J.A. Pople,
Li - Ne: (11s,5p)    -> [4s,3p]    J. Chem. Phys. 56, 2257 (1972).
                                   Note: Li and B come from J.D. Dill and J.A.
                                         Pople, J. Chem. Phys. 62, 2921 (1975)
Na - Ar: (17s,11p)   -> [5s,4p]    M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
                                   Binkley, M.S. Gordon, D.J. DeFrees and J.A.
                                   Pople, J. Chem. Phys. 77, 3654 (1982)
                                   Note: He and Ne are unpublished basis sets
                                         taken from the Gaussian program.
**
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).  R. Krishnam, J.S. Binkley, R. Seeger, J.A.
                   Pople, J. Chem. Phys. 72, 650 (1980). P.M.W. Gill, B.G.
                   Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett.
                   197, 499 (1992).
**
The 6-31++G basis set adds a diffuse (s,p) shell to elements Li - Cl and a
single diffuse s to hydrogen.
The 6-31G basis set uses 6 Gaussians to expand the 1s core of second period
elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31+g-d.bas
!
! BASIS=6-31+G*
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 6-31+G*

                    6-31+G* Split Valence + Polarization Basis
                    ------------------------------------------
Elements      Contraction                       References
 H     : (4s)        -> [2s]       P.C. Hariharan and J.A. Pople, Theoret.
He     : (4s)        -> [2s]       Chimica Acta 28, 213 (1973).
Li - Ne: (11s,5p,1d) -> [4s,3p,1d]
Na - Ar: (16s,10p,1d)-> [4s,3p,1d] M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
                                   Binkley, M.S. Gordon, D.J. DeFrees and J.A.
                                   Pople, J. Chem. Phys. 77, 3654 (1982)
                                   Note: He and Ne are unpublished basis sets
                                         taken from the Gaussian program.
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).  R. Krishnam, J.S. Binkley, R. Seeger, J.A.
                   Pople, J. Chem. Phys. 72, 650 (1980).  P.M.W. Gill, B.G.
                   Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett.
                   197, 499 (1992).
**
Note: This basis set uses 6-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311++g-2d2p.bas
!
! BASIS=6-311++G(2d,2p)
! Elements                             References --------
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca


Basis Set Library Information on: 6-311++G(2d,2p)

      6-311++G(2d,2p) Valence Triple Zeta + Polarization + Diffuse Basis
      -------------------------------------------------------------------
Elements      Contraction                       Reference
      H: (6s,2p)     -> [4s,2p]    R. Krishnan, J.S. Binkley, R. Seeger and
     He: (5s,2p)     -> [3s,2p]    J.A. Pople, J. Chem. Phys. 72, 650 (1980).
Li - Ne: (12s,6p,2d) -> [5s,4p,2d]
K  - Ca: (14s,11p,5d)-> [8s,7p,3d] J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
                                   and L. Radom, J. Chem. Phys. 107, 5016
                                   (1997).
**
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).
**
This basis contains two sets of polarization functions on every atom.
Note: This basis set uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311++g-2df2pd.bas
!
! BASIS=6-311G(2df,2pd)
! Elements                             References --------
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)
!
Elements supported

H He Li Be B C N O F Ne K Ca


Basis Set Library Information on: 6-311G(2df,2pd)

      6-311G(2df,2pd) Valence Triple Zeta + Polarization
      ---------------------------------------------------
Elements      Contraction                       Reference
      H: (5s,2p,1d)     -> [3s,2p,1d]    R. Krishnan, J.S. Binkley, R. Seeger
     He: (5s,2p,1d)     -> [3s,2p,1d]    and J.A. Pople, J.C.P. 72, 650 (1980).

Li - Ne: (11s,5p,2d,1f) -> [4s,3p,2d,1f]
K  - Ca: (14s,11p,5d,1f)-> [8s,7p,3d,1f] J-P. Blaudeau, M. P. McGrath, L.A.
                                         Curtiss and L. Radom, J. Chem. Phys.
                                         107, 5016 (1997).
**
This basis contains three sets of polarization functions on every atom.
Note: This basis set uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311++g-3df3pd.bas
!
! BASIS=6-311++G(3df,3pd)
! Elements                             References --------
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 6-311++G(3df,3pd)

6-311++G(3df,3pd) Valence Triple Zeta + Diffuse + Extended Polarization Basis
-----------------------------------------------------------------------------
Elements      Contraction                       References
      H: (6s,3p,1d)      ->[4s,3p,1d]    R. Krishnan, J.S. Binkley, R. Seeger
     He: (5s,3p,1d)      ->[3s,3p,1d]    and J.A. Pople, J. Chem. Phys. 72, 650

Li - Ne: (12s,6p,3d,1f)  ->[5s,4p,3d,1f] (1980).
Na - Ar: (14s,11p,3d,1f) ->[7s,6p,3d,1f]
**
   Diffuse Functions:   T. Clark, J. Chandrasekhar, G.W. Spitznagel and
                        P. von R. Schleyer. J. Comp. Chem. 4, 294 (1983)
                        P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch,
                        Chem. Phys. Lett. 197, 499 (1992).
  Polarization Funct's: M.J. Frisch, J.A. Pople and J.S. Binkley J. Chem.
                        Phys. 80 3265 (1984).
**
This basis is the largest Pople-style basis set which has been published.
Note: This basis set uses 5-component d and 7-component f functions.
**
                     6-311++G(3df,3pd) Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.498233    -0.498233    -0.498233     -0.50000
He  1-S                                            -2.86168
Li  2-S    -7.432026    -7.432026    -7.432026     -7.43273
Be  1-S   -14.571941                              -14.57302
B   2-P                                           -24.52906
C   3-P   -37.690253                              -37.68862
N   4-S   -54.398892                              -54.40094
O   3-P   -74.809340                              -74.80940
F   2-P   -99.401809                              -99.40935
Ne  1-S                                          -128.54710
Na  2-S                                          -161.85891
Mg  1-S                                          -199.61463
Al  2-P                                          -241.87671
Si  3-P                                          -288.85436
P   4-S                                          -340.71878
S   3-P  -397.502849                             -397.50490
Cl  2-P                                          -459.48207
Ar  1-S                                          -526.81751
K   2-S                                          -599.16479
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S    -0.498233    -0.498233   -0.498233   -0.498233        -0.498233
He  1-S
Li  2-S    -7.445286    -7.432026   -7.432026   -7.432026        -7.432026
Be  1-S                -14.599854
B   2-P
C   3-P                -37.756851  -37.776422
N   4-S                -54.494366  -54.511727
O   3-P                -74.952421
F   2-P   -99.624957   -99.602117  -99.617309
Ne  1-S
S   3-P               -397.617577 -397.643967
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311++g-dp.bas
!
! BASIS=6-311++G**
! Elements                             References --------
!         ---------- H - Ar:  R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople,
!  J. Chem. Phys. 72,          650 (1980)
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne
sis Set Library Information on: 6-311++G**

        6-311++G** Valence Triple Zeta + Polarization + Diffuse Basis
        -------------------------------------------------------------
Elements      Contraction                       Reference
      H: (6s,1p)     -> [4s,1p]    R. Krishnan, J.S. Binkley, R. Seeger and
Li - Ne: (12s,6p,1d) -> [5s,4p,1d] J.A. Pople, J. Chem. Phys. 72, 650 (1980).
**
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).
**
This basis has increased flexibility in the valence region relative to the
6-31G basis because it uses three functions to represent each valence AO.
**
                     6-31++G* Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S   -0.499817    -0.499817     -0.499817     -0.50000
He  1-S                                            -2.86168
Li  2-S   -7.432027    -7.432027     -7.432027     -7.43273
Be  1-S                                           -14.57302
B   2-P                                           -24.52906
C   3-P                                           -37.68862
N   4-S                                           -54.40094
O   3-P                                           -74.80940
F   2-P  -99.399892                               -99.40935
Ne  1-S                                          -128.54710
Na  2-S                                          -161.85891
Mg  1-S                                          -199.61463
Al  2-P                                          -241.87671
Si  3-P                                          -288.85436
P   4-S                                          -340.71878
S   3-P                                          -397.50490
Cl  2-P                                          -459.48207
Ar  1-S                                          -526.81751
K   2-S                                          -599.16479
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S   -0.499817     -0.499817    -0.499817     -0.499817      -0.499817
He  1-S
Li  2-S   -7.444939     -7.432027    -7.432027     -7.432027      -7.432027
Be  1-S
B   2-P
C   3-P
N   4-S
O   3-P
F   2-P  -99.578264    -99.559588
Ne  1-S
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311g-d-pol.bas
!
! BASIS=6-311G* Polarization
!
Elements supported

Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr


Basis Set Library Information on: 6-311G* Polarization

                6-311G* Polarization Functions
                ------------------------------
Elements                            Reference
 H - He: (1p) R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem.
Li - Ne: (1d) Phys. 72, 650 (1980).
Note: This basis uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311g-d.bas
!
! BASIS=6-311G*
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr


Basis Set Library Information on: 6-311G*

                6-311G* Valence Triple Zeta + Polarization Basis
                ------------------------------------------------
Elements      Contraction                       Reference
 H - He: (5s)        -> [3s]       R. Krishnan, J.S. Binkley, R. Seeger and
Li - Ne: (11s,5p,1d) -> [4s,3p,1d] J.A. Pople, J. Chem. Phys. 72, 650 (1980).
K  - Ca: (14s,11p,4d)-> [8s,7p,2d] J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
                                   and L. Radom, J. Chem. Phys. 107, 5016
                                   (1997).
Ga - Kr: (14,12p,6d) -> [8s,7p,3d] L. A. Curtiss, M. P. McGrath, J-P. Blandeau,

                                   N. E. Davis, R. C. Binning, Jr., L. Radom,
                                   J. Chem. Phys. 103, 6104 (1995).
**
This basis has increased flexibility in the valence region relative to the
6-31G basis because it uses three functions to represent each valence AO.
Note: This basis uses 5-component d functions.
**
                     6-311G* Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499810   -0.499810    -0.499810      -0.50000
He  1-S                                            -2.86168
Li  2-S                                            -7.43273
Be  1-S                                           -14.57302
B   2-P                                           -24.52906
C   3-P   -37.689049  -37.684824                  -37.68862
N   4-S   -54.397980                              -54.40094
O   3-P                                           -74.80940
F   2-P                                           -99.40935
Ne  1-S                                          -128.54710
Na  2-S                                          -161.85891
Mg  1-S                                          -199.61463
Al  2-P                                          -241.87671
Si  3-P                                          -288.85436
P   4-S                                          -340.71878
S   3-P  -397.498325                             -397.50490
Cl  2-P                                          -459.48207
Ar  1-S                                          -526.81751
K   2-S                                          -599.16479
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S    -0.499810    -0.499810    -0.499810    -0.499810       -0.499810
He  1-S
Li  2-S
Be  1-S
B   2-P
C   3-P   -37.762305   -37.745023   -37.764302
N   4-S                -54.475051   -54.490895
O   3-P
F   2-P
Ne  1-S
S   3-P               -397.580725
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311g-dp-pol.bas
!
! BASIS=6-311G** Polarization
! Elements                             References --------
!         ---------- H - Ar:  R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople,
!  J. Chem. Phys. 72,          650 (1980)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr


Basis Set Library Information on: 6-311G** Polarization

                6-311G** Polarization Functions
                -------------------------------
Elements                            Reference
 H - He: (1p) R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem.
Li - Ne: (1d) Phys. 72, 650 (1980).
Note: This basis uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311g-dp.bas
!
! BASIS=6-311G**
! Elements                             References --------
!         ---------- H - Ar:  R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople,
!  J. Chem. Phys. 72,          650 (1980)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr


Basis Set Library Information on: 6-311G**

                6-311G** Valence Triple Zeta + Polarization Basis
                -------------------------------------------------
Elements      Contraction                       Reference
 H - He: (5s,1p)     -> [3s,1p]    R. Krishnan, J.S. Binkley, R. Seeger and
Li - Ne: (11s,5p,1d) -> [4s,3p,1d] J.A. Pople, J. Chem. Phys. 72, 650 (1980).
K  - Ca: (14s,11p,4d)-> [8s,7p,2d] J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
                                   and L. Radom, J. Chem. Phys. 107, 5016
                                   (1997).
Ga - Kr: (14,12p,6d) -> [8s,7p,3d] L. A. Curtiss, M. P. McGrath, J-P. Blandeau,

                                   N. E. Davis, R. C. Binning, Jr., L. Radom,
                                   J. Chem. Phys. 103, 6104 (1995).
**
This basis has increased flexibility in the valence region relative to the
6-31G basis because it uses three functions to represent each valence AO.
Note: This basis uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311g.bas
!
! BASIS=6-311G
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr


Basis Set Library Information on: 6-311G

                        6-311G Valence Triple Zeta Basis
                        --------------------------------
Elements      Contraction                       Reference
 H - He: (5s)        -> [3s]       R. Krishnan, J.S. Binkley, R. Seeger and
Li - Ne: (11s,5p)    -> [4s,3p]    J.A. Pople, J. Chem. Phys. 72, 650 (1980).
Na - Ar: (12s,9p)    -> [6s,5p]    A.D. McLean and G.S. Chandler
                                   J. Chem. Phys. 72, 5639, (1980)
K  - Ca: (14s,11p,3d)-> [8s,7p,1d] J-P. Blaudeau, M. P. McGrath, L.A. Curtiss
                                   and L. Radom, J. Chem. Phys. 107, 5016
                                   (1997).
Ga - Kr: (14,12p,5d) -> [8s,7p,2d] L. A. Curtiss, M. P. McGrath, J-P. Blandeau,

                                   N. E. Davis, R. C. Binning, Jr., L. Radom,
                                   J. Chem. Phys. 103, 6104 (1995).
**
This basis has increased flexibility in the valence region relative to the
6-31G basis because it uses three functions to represent each valence AO.
The original 6-311G set is extended to second row elements using the McLean
Chandler  basis sets.
**
                     6-311G Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S   -0.499810    -0.499810     -0.499810     -0.50000
He  1-S                                            -2.86168
Li  2-S                                            -7.43273
Be  1-S                                           -14.57302
B   2-P                                           -24.52906
C   3-P  -37.686024   -37.684801                  -37.68862
N   4-S                                           -54.40094
O   3-P                                           -74.80940
F   2-P                                           -99.40935
Ne  1-S                                          -128.54710
Al  2-P  -241.870015  -241.869963                -241.87671
Ga  2-P -1923.168380 -1923.167936               -1923.26098
Ge  3-P -2075.267125 -2075.266384               -2075.35971
As  4-S -2234.143801 -2234.143342               -2234.23864
Se  3-P -2399.772249 -2399.771229               -2399.86759
Br  2-P -2572.318178 -2572.317570               -2572.44130
Kr  1-S -2751.952558 -2751.952558               -2752.05496
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31g-3df3pd.bas
!
! BASIS=6-31G(3df,3pd)
! Elements                             References --------
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: 6-31G(3df,3pd)

         6-31G(3df,3pd) Split Valence + Extended Polarization Basis
         ----------------------------------------------------------
Elements      Contraction                       References
 H - He: (4s,3p,1d)     ->[2s,3p,1d]    W.J. Hehre, R. Ditchfield and J.A.
Li - Ne: (10s,4p,3d,1f) ->[3s,2p,3d,1f] Pople, J. Chem. Phys. 56, 2257 (1972).
                                        Note: Li and B come from J.D. Dill and
                                        JA Pople, J.Chem.Phys. 62, 2921 (1975)
Na - Cl: (16s,10p,3d,1f)->[4s,3p,3d,1f] M.M. Francl, W.J. Petro, W.J. Hehre,
                                        J.S. Binkley, M.S. Gordon, D.J. DeFrees

                                        DeFrees and J.A.  Pople, J.Chem.Phys.
                                        77, 3654 (1982).
Ar: polarization functions are unpublished, extapolated from P, S, Cl.
**
  Polarization Funct's: M.J. Frisch, J.A. Pople and J.S. Binkley J. Chem.
                        Phys. 80 3265 (1984).
**
This basis extends the 6-31G** basis by adding three sets of 5-component d's
and one set of 7-component f's to second and third period elements and three
sets of p's and one set of d's to hydrogen.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31g-d-pol.bas
!
! BASIS=6-31G* Polarization
!
Elements supported

Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca


Basis Set Library Information on: 6-31G* Polarization

                    6-31G* Polarization Functions
                    -----------------------------
Elements                      References
Li - Ne: (1d)  P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213
               (1973).
Na - Ar: (1d)  M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
               D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
k - Ca : (1d)  V. A. Rassolov, J. A. Pople, A. Ratner and
Sc- Zn : (1f)  Th. L. Windus, J. Chem. Phys. 109, 1223 (1998)
**
Note: This basis set uses 6-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31g-d.bas
!
! BASIS=6-31G*
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: 6-31G*

                    6-31G* Split Valence + Polarization Basis
                    -----------------------------------------
Elements      Contraction                       References
 H - He: (4s)        -> [2s]       P.C. Hariharan and J.A. Pople, Theoret.
Li - Ne: (10s,4p,1d) -> [3s,2p,1d] Chimica Acta 28, 213 (1973).
Na - Ar: (16s,10p,1d)-> [4s,3p,1d] M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
                                   Binkley, M.S. Gordon, D.J. DeFrees and J.A.
                                   Pople, J. Chem. Phys. 77, 3654 (1982).
k - Ca : (22s,16p,1d)-> [5s,4p,1d] V. A. Rassolov, J. A. Pople, A. Ratner and
Sc- Zn : (22s,16p,4d,1f)->[5s,4p,2d,1f] Th. L. Windus, J. Chem. Phys. 109, 1223 (1998)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31g-dp-pol.bas
!
! BASIS=6-31G** Polarization
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: 6-31G** Polarization

                    6-31G** Polarization Functions
                    ------------------------------
Elements                      References
H  - He: (1p)
Li - Ne: (1d)  P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213
               (1973).
Na - Ar: (1d)  M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
               D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
k - Ca : (1d)  V. A. Rassolov, J. A. Pople, A. Ratner and
Sc- Zn : (1f)  Th. L. Windus, J. Chem. Phys. 109, 1223 (1998)
**
Note: This basis set uses 6-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31g-dp.bas
!
! BASIS=6-31G**
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: 6-31G*

                    6-31G* Split Valence + Polarization Basis
                    -----------------------------------------
Elements      Contraction                       References
 H - He: (4s,1p)        -> [2s,1p] P.C. Hariharan and J.A. Pople, Theoret.
Li - Ne: (10s,4p,1d) -> [3s,2p,1d] Chimica Acta 28, 213 (1973).
Na - Ar: (16s,10p,1d)-> [4s,3p,1d] M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
                                   Binkley, M.S. Gordon, D.J. DeFrees and J.A.
                                   Pople, J. Chem. Phys. 77, 3654 (1982).
k - Ca : (22s,16p,1d)-> [5s,4p,1d] V. A. Rassolov, J. A. Pople, A. Ratner and
Sc- Zn : (22s,16p,4d,1f)->[5s,4p,2d,1f] Th. L. Windus, J. Chem. Phys. 109, 1223 (1998)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31g.bas
!
! BASIS=6-31G
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: 6-31G*

                    6-31G* Split Valence + Polarization Basis
                    -----------------------------------------
Elements      Contraction                       References
 H - He: (4s)        -> [2s]       P.C. Hariharan and J.A. Pople, Theoret.
Li - Ne: (10s,4p)    -> [3s,2p]    Chimica Acta 28, 213 (1973).
Na - Ar: (16s,10p)   -> [4s,3p]    M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
                                   Binkley, M.S. Gordon, D.J. DeFrees and J.A.
                                   Pople, J. Chem. Phys. 77, 3654 (1982).
k - Ca : (22s,16p)   -> [5s,4p]    V. A. Rassolov, J. A. Pople, A. Ratner and
Sc- Zn : (22s,16p,4d)->[5s,4p,2d]  Th. L. Windus, J. Chem. Phys. 109, 1223 (1998)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DGaussA1-DFT-Coulomb-Fit.bas
!
! BASIS=DGauss A1 DFT Coulomb Fitting
! Elements                             References --------
!         ---------- H - Xe: N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimm
! er, Can. J. Chem. 70,         560 (1992). DGauss basis sets provided courtesy
!  of Cray Research, Inc.
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe


Basis Set Library Information on: DGauss A1 DFT Coulomb Fitti

                            DGauss A1 DFT Coulomb Fitting
                            -----------------------------
Elements                                        References
 H - He: ( 4s)        N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer,
Li - Be: ( 7s,2p,1d)  Can. J. Chem. 70, 560 (1992).
B  - Ne: ( 7s,3p,3d)
Na - Mg: ( 9s,4p,3d)
Al - Ar: ( 9s,4p,4d)
K  - Ca: (10s,5p,4d)
Sc - Kr: (10s,5p,5d)
Rb - Sr: (11s,6p,5d)
Y  - Xe: (10s,5p,5d)
**
DGauss basis sets provided courtesy of Cray Research, Inc.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DGaussA1-DFT-Exchange-Fit.bas
!
! BASIS=DGauss A1 DFT Exchange Fitting
! Elements                             References --------
!         ---------- H - Xe: N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimm
! er, Can. J. Chem. 70,         560 (1992). DGauss basis sets provided courtesy
!  of Cray Research, Inc.
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe



Basis Set Library Information on: DGauss A1 DFT Exchange Fitt

                    DGauss A1 DFT Exchange/Correlation Fitting
                    ------------------------------------------
Elements                                        References
 H - He: ( 4s)        N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer,
Li - Be: ( 7s,2p,1d)  Can. J. Chem. 70, 560 (1992).
B  - Ne: ( 7s,3p,3d)
Na - Mg: ( 9s,4p,3d)
Al - Ar: ( 9s,4p,4d)
K  - Ca: (10s,5p,4d)
Sc - Kr: (10s,5p,5d)
Rb - Sr: (11s,6p,5d)
Y  - Xe: (10s,5p,5d)
**
DGauss basis sets provided courtesy of Cray Research, Inc.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DGaussA2-DFT-Coulomb-Fit.bas
!
! BASIS=DGauss A2 DFT Coulomb Fitting
! Elements                             References --------
!         ---------- H - Xe: N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimm
! er, Can. J. Chem. 70,         560 (1992). DGauss basis sets provided courtesy
!  of Cray Research, Inc.
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: DGauss A2 DFT Coulomb Fitti

                            DGauss A2 DFT Coulomb Fitting
                            -----------------------------
Elements                                        References
 H - He: ( 4s,1p,1d)  N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer,
Li - Be: ( 7s,2p,1d)  Can. J. Chem. 70, 560 (1992).
B  - Ne: ( 8s,4p,4d)
Na - Mg: ( 9s,4p,3d)
Al - Ar: ( 9s,4p,4d)
Sc - Zn: (10s,5p,5d)
**
DGauss basis sets provided courtesy of Cray Research, Inc.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DGaussA2-DFT-Exchange-Fit.bas
!
! BASIS=DGauss A2 DFT Exchange Fitting
! Elements                             References --------
!         ---------- H - Xe: N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimm
! er, Can. J. Chem. 70,         560 (1992). DGauss basis sets provided courtesy
!  of Cray Research, Inc.
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: DGauss A2 DFT Exchange Fitt

                            DGauss A2 DFT Exchange Fitting
                            ------------------------------
Elements                                        References
 H - He: ( 4s,1p,1d)  N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer,
Li - Be: ( 7s,2p,1d)  Can. J. Chem. 70, 560 (1992).
B  - Ne: ( 8s,4p,4d)
Na - Mg: ( 9s,4p,3d)
Al - Ar: ( 9s,4p,4d)
Sc - Zn: (10s,5p,5d)
**
DGauss basis sets provided courtesy of Cray Research, Inc.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZ+Rydberg-Dunning.bas
!
! BASIS=DZ + Rydberg (Dunning)
! T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).  T.H. DUNNING, JR. AND P.J
! . HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VOL. 2, H.F. SCHAEFER III,
!  ED., PLENUM PRESS (1977).
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

H B C N O F Ne Al Si P S Cl


Basis Set Library Information on: DZ + Rydberg (Dunning)

               Dunning/Dunning-Hay DZ + Rydberg Basis
               --------------------------------------
Elements     Contraction                   References
      H: (4s)        -> [2s]       T.H. Dunning, Jr. J. C. P. 53, 2823 (1970).
 B - Ne: (10s,6p,1d) -> [5s,3p,1d] T.H. Dunning, Jr. and P. J. Hay, in Methods
Al - Cl: (12s,8p,1d) -> [7s,5p,1d] of Electronic Structure Theory, Vol. 3,
                                   H.F. Schaefer III, Ed. Plenum Press (1977).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DeMon-Coulomb-Fit.bas
!
! BASIS=DeMon Coulomb Fitting
! Elements                             References --------
!         ---------- H - Xe: N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimm
! er, Can. J. Chem. 70,         560 (1992).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe


Basis Set Library Information on: DeMon Coulomb Fitting

                            DeMon Charge Density Fitting
                            ----------------------------
Elements                                        References
 H - He: (4s,1p)     N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer,
Li     : (7s,3p,3d)  Can. J. Chem. 70, 560 (1992).
Be     : (7s,2p,1d)
B  - Ne: (7s,3p,3d)
NA     : (9s,3p,3d)
Mg     : (9s,4p,3d)
Al - Ar: (9s,4p,4d)
K      : (9s,4p,4d)
Ca     : (10s,5p,4d)
Sc - Kr: (10s,5p,5d)
Rb - Sr: (11s,6p,5d)
Y  - Xe: (10s,5p,5d)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
MIDI1.bas
!
! BASIS=MIDI!
! S. Huzinaga, Ed.,J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai,  H.
!  Tatewaki in Gaussian Basis Sets for Molecular Calculations:  Elsevier, Amste
! rdam, 1984.  R. E. Easton, D. J. Giesen, A. Welch, C. J. Cramer, D. G. Truhla
! r,  Theor. Chim. Acta, In Press.
!
Elements supported

H C N O F Si P S Cl Br I


Basis Set Library Information on: MIDI!

                    Huzinaga MIDI Split Valence Basis
                    ---------------------------------
Elements     Contraction                   References
H     :  (3s)       -> [2s]        S. Huzinaga, Ed., J. Andzelm, M. Klobukowski
,
C     :  (6s,3p)    -> [3s,2p]     E. Radzio-Andzelm, Y. Sakai, H. Tatewaki in
N - F :  (6s,3p,1d) -> [3s,2p,1d]  Gaussian Basis Sets for Molecular
P - Cl:  (9s,6p,1d) -> [4s,3p,1d]  Calculations: Elsevier, Amsterdam, 1984.
                                   R. E. Easton, D. J. Giesen, A. Welch,
                                   C. J. Cramer, D. G. Truhlar, Theor. Chim.
                                   Acta, 93, 281 (1996)
Si    :  (9s,6p,1d) -> [4s,3p,1d]  J. Li, C. J. Cramer and D. G. Truhlar,
Br    : (15s,9p,4d) -> [5s,4p,2d]  submitted to Theor. Chem. Acc.
I     : (18s,12p,7d) ->[6s,5p,3d]
**
The MIDI! basis sets were designed as a modification of the original Huzinaga
MIDI basis which give good geometries and charge densities.  Some molecular
Hartree-Fock energies in this basis are:
CH4 =  -39.956427, NH3 =  -55.862841, H2O =  -75.577181, HF = -99.440678,
PH3 = -340.769055, H2S = -396.754496, HCl = -457.907038.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Partridge-uncontr1.bas
!
! BASIS=Partridge Uncontr. 1
! Elements                             References --------
!         ---------- Li - Ne, K - Zn: H. Partridge, J. Chem. Phys. 90, 1043 (19
! 89). Na - Ar:         H. Partridge, J. Chem. Phys. 87, 6643 (1987).
!
Elements supported

Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge
 As Se Br Kr Rb Sr


Basis Set Library Information on: Partridge Uncontr. 1

                    Partridge Uncontracted Basis Sets
                    ---------------------------------
 Elements                            Reference
 Li, Be:  (14s)      H. Partridge, J. Chem. Phys. 90, 1043 (1989).
 B - Ne:  (14s,9p)
 Na - Mg: (18s,10p)  H. Partridge, J. Chem. Phys. 87, 6643 (1987).
 Al - Ar: (17s,12p)
 K - Ca:  (20s,12p)
 Sc - Zn: (20s,12p,9d) except V, Co and Ni which are (20s,12p,8d)
 Ga - Kr: (20s,15p,9d)
 Rb - Sr: (24s,16p,10d)
**
These are groundstate, RHF energy-optimized, uncontracted basis sets.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Partridge-uncontr2.bas
!
! BASIS=Partridge Uncontr. 2
! Elements                             References --------
!         ---------- Li - Ne, K - Zn: H. Partridge, J. Chem. Phys. 90, 1043 (19
! 89). Na - Ar:         H. Partridge, J. Chem. Phys. 87, 6643 (1987).
!
Elements supported

Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge
 As Se Br Kr


Basis Set Library Information on: Partridge Uncontr. 2

                    Partridge Uncontracted Basis Sets
                    ---------------------------------
 Elements                            Reference
 Li, Be:  (16s)      H. Partridge, J. Chem. Phys. 90, 1043 (1989).
 B - Ne:  (16s,11p)
 Na - Mg: (19s,11p)  H. Partridge, J. Chem. Phys. 87, 6643 (1987).
 Al - Ar: (18s,13p)
 K - Ca:  (22s,14p)
 Sc       (22s,16p,8d), Ti (22s,14p,9d), V (22s,15p,10d),
**
These are groundstate, RHF energy-optimized, uncontracted basis sets.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Pople-style-Diffuse.bas
!
! BASIS=Pople-style Diffuse
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca


Basis Set Library Information on: Pople-style Diffuse

              Pople-style Diffuse Functions
              ------------------------------
Elements                    References
      H: (1s)     T. Clark, J. Chandrasekhar, G.W. Spitznagel and P. von R.
Li - Ne: (1s,1p)  Schleyer. J. Comp. Chem. 4, 294 (1983).
Na - Ar: (1s,1p)  R. Krishnam, J.S. Binkley, R. Seeger, J.A. Pople,
                  J. Chem. Phys. 72, 650 (1980).
                  P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch,
                  Chem. Phys. Lett. 197, 499 (1992).
**
These exponents were optimized for 8 small anions using the 3-21G basis set at
the HF level of theory by Clark et al.  Frisch, Pople and Binkley reoptimized
the exponents at the MP4 level for both neutral and anionic systems.  The
(s,p) sets employ shared exponents for better integral speed.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SBKJC-VDZ-ECP.bas
!
! BASIS=SBKJC VDZ ECP
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn


Basis Set Library Information on: SBKJC VDZ ECP

          Stevens/Basch/Krauss/Jasien/Cundari -21G ECP Basis
          --------------------------------------------------
Elements     Contraction                   References
 H - He: (3s)       -> [2s]        Taken from 3-21G basis.
Li - Ar: (4s,4p)    -> [2s,2p]     W.J. Stevens, H. Basch, M. Krauss, J. Chem.
                                   Phys. 81, 6026 (1984).
 K - Ca: (5s,5p)    -> [3s,3p]     W.J. Stevens, M. Krauss, H. Basch, P.G.
Sc - Zn: (8s,8p,6d) -> [4s,4p,3d]  Jasien, Can. J. Chem. 70, 612 (1992).
Ce - Lu:                           T.R. Cundari and W.J. Stevens, J. Chem.
                                   Chem. Phys. 98, 5555 (1993).
La     : (9s,9p,5d) -> [4s,4p,3d]
Ce - Lu: (6s,6p,3d,7f) -> [4s,4p,2d,2f]
Hf - Hg: (7s,7p,5d) -> [4s,4p,3d]
**
The Stevens/Basch/Krauss/Jasien/Cundari -21G relativistic ECP's and their
associated basis sets are designed to replace all but the outermost electrons
in an atom.  For example, for K the 1s, 2s, 2p, 3s and 3p are considered core.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
STO-2g.bas
!
! BASIS=STO-2G
! Elements                             References --------
!         ----------  H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem.
!  Phys. 2657 (1969). Li - Ne: Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart
! , J.A. Pople, J. Chem. Phys.  K - Kr: 52, 2769 (1970).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr


Basis Set Library Information on: STO-2G

                            STO-2G Minimal Basis
                            --------------------
Elements      Contraction                       References
 H - He: (2s)        -> [1s]       W.J. Hehre, R.F. Stewart and J.A. Pople,
Li - Ne: (4s,2p)     -> [2s,1p]    J. Chem. Phys. 2657 (1969).
Na - Ar: (6s,4p)     -> [3s,2p]    W.J. Hehre, R. Ditchfield, R.F. Stewart,
 K - Kr:                           J.A. Pople, J. Chem. Phys. 52, 2769 (1970).
Rb - Sr:
**
The exponents and contraction coefficients for the STO-2G basis sets were
obtained by least-squares fitting of Slater-type AO's, with scaling factors
based on optimal values for a variety of molecules.  The s and p exponents for
the valence shell were constrained to be equal.
**
The original scaling factors for Li, Be and B were superceded by values given
in the paper on second row basis sets.
**
3s and 3p exponents and contraction coefficients are taken from the work of
Hehre et al. JCP 52, 2769 (1970) while the scaling factors for K, Ca, etc.
come from J. Am. Chem. Soc. 19, 2225 (1980).
**
Note: Whenever the exponents for transition metals differed between programs
      such as Gaussian and GAMESS or HONDO, the Gaussian exponents were used.
      Attempts to obtain information from W. J. Hehre to arbitrate the
      differences proved unsuccessful.  The Gaussian 5d convention was used.
**
                     STO-2G Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.454397    -0.454397    -0.454397     -0.50000
He  1-S    -2.702157    -2.702157    -2.702157     -2.86168
Li  2-S    -7.070821    -7.070821    -7.070821     -7.43273
Be  1-S   -13.890237   -13.890237   -13.890237    -14.57302
B   2-P   -23.395284   -23.395284   -23.395284    -24.52906
C   3-P   -36.060274   -36.060274   -36.060274    -37.68862
N   4-S   -52.097007   -52.097007   -52.097007    -54.40094
O   3-P   -71.572305   -71.572305   -71.572305    -74.80940
F   2-P   -95.015084   -95.015084   -95.015084    -99.40935
Ne  1-S  -122.746034  -122.746034  -122.746034   -128.54710
Na  2-S  -155.160206  -155.159951  -155.159951   -161.85891
Mg  1-S  -191.441546  -191.441546  -191.441546   -199.61463
Al  2-P  -232.097669  -232.097666  -232.097666   -241.87671
Si  3-P  -277.434879  -277.434874  -277.434874   -288.85436
P   4-S  -327.494645  -327.494645  -327.494645   -340.71878
S   3-P  -382.320056  -382.320055  -382.320055   -397.50490
Cl  2-P  -442.209256  -442.209256  -442.209256   -459.48207
Ar  1-S  -507.249273  -507.249273  -507.249273   -526.81751
K   2-S  -577.501997  -577.501649  -577.501649   -599.16479
Ca  1-S  -652.553616  -652.553616  -652.553616   -676.75817
Sc  2-D                                          -759.73572
Ti  3-F                                          -848.40600
V   4-F                                          -942.88433
Cr  7-S                                         -1043.35636
Mn  6-S                                         -1149.86624
Fe  5-D                                         -1262.44366
Co  4-F                                         -1381.41454
Ni  3-F                                         -1506.87089
Cu  2-S                                         -1638.96371
Zn  1-S                                         -1777.84810
Ga  2-P                                         -1923.26098
Ge  3-P                                         -2075.35971
As  4-S                                         -2234.23864
Se  3-P                                         -2399.86759
Br  2-P                                         -2572.44130
Kr  1-S                                         -2752.05496
Rb  2-S
Sr  1-S -3024.48827
**
HF Limit values are taken from C. Froese Fischer, The Hartree-Fock Method for
Atoms, A numerical Approach.  (John Wylie and Sons, N.Y., 1977)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
STO-3g-d-pol.bas
!
! BASIS=STO-3G* Polarization
! Elements                             Reference --------
!        ---------- Na - Ar:  J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. P
! ople, J. Chem.           Phys. 64, 5142 (1976)
!
Elements supported

Na Mg Al Si P S Cl Ar


Basis Set Library Information on: STO-3G* Polarization

                     STO-3G* Polarization Functions
                     ------------------------------
Elements                             References
Na - Ar: (1d)  J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. Pople, J. Chem.
               Phys. 64, 5142 (1976)
**
The STO-3G* polarization set amounts to a single 5-term d function for elements

Na - Ar to account for the participation of d functions in second row bonding.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
STO-3g-d.bas
!
! BASIS=STO-3G*
! Elements                             Reference --------
!        ---------- Na - Ar:  J.B. Collins, P.R. Schleyer, J.S. Binkley, J.A. P
! ople, J. Chem.           Phys. 64, 5142 (1976)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: STO-3G*

                     STO-3G + Polarization Basis
                     ---------------------------
Elements      Contraction                       References
 H - He: (3s)        -> [1s]       W.J. Hehre, R.F. Stewart and J.A. Pople,
Li - Ne: (6s,3p)     -> [2s,1p]    J. Chem. Phys. 2657 (1969).
Na - Ar: (9s,6p,1d)  -> [3s,2p,1d] W.J. Hehre, R. Ditchfield, R.F. Stewart,
                                   J.A. Pople, J. Chem. Phys.  2769 (1970
**
Polarization Exponents: J.B. Collins, P.R. Schleyer, J.S. Binkley,
                        J.A. Pople, J. Chem. Phys. 64, 5142 (1976)
**
The 3-21G* basis set adds a single set of 6-term d functions to elements Na -
Ar to account for the participation of d functions in second row bonds. The
authors suggest that the 3-21G* basis not be considered a full polarized basis
set.
Note: This basis uses 5-component d functions.
**
                     STO-3G* Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.466582    -0.466582    -0.466582     -0.50000
He  1-S    -2.807784    -2.807784    -2.807784     -2.86168
Li  2-S    -7.315526    -7.315526    -7.315526     -7.43273
Be  1-S   -14.351880   -14.351880   -14.351880    -14.57302
B   2-P   -24.148989   -24.148989   -24.148989    -24.52906
C   3-P   -37.198393   -37.198393   -37.198393    -37.68862
N   4-S   -53.719010   -53.719010   -53.719010    -54.40094
O   3-P   -73.804150   -73.804150   -73.804150    -74.80940
F   2-P   -97.986505   -97.986505   -97.986505    -99.40935
Ne  1-S  -126.132546  -126.132546  -126.132546   -128.54710
Na  2-S  -159.668423  -159.668211  -159.668211   -161.85891
Mg  1-S  -197.007354  -197.007354  -197.007354   -199.61463
Al  2-P  -238.863518                             -241.87671
Si  3-P  -285.471356                             -288.85436
P   4-S  -336.868769  -336.868769                -340.71878
S   3-P  -393.134929  -393.130243                -397.50490
Cl  2-P  -454.546258                             -459.48207
Ar  1-S  -521.222880  -521.222880  -521.222880   -526.81751
K   2-S  -593.077769  -593.077389  -593.077389   -599.16479
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
STO-3g.bas
!
! BASIS=STO-3G
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I
Basis Set Library Information on: STO-3G

                            STO-3G Minimal Basis
                            --------------------
Elements      Contraction                       References
 H - He: (3s)        -> [1s]       W.J. Hehre, R.F. Stewart and J.A. Pople,
Li - Ne: (6s,3p)     -> [2s,1p]    J. Chem. Phys. 2657 (1969).
Na - Ar: (9s,6p)     -> [3s,2p]    W.J. Hehre, R. Ditchfield, R.F. Stewart,
                                   J.A. Pople, J. Chem. Phys.  2769 (1970).
K,Ca - : (12s,9p)    -> [4s,3p]    W.J. Pietro, B.A. Levy, W.J. Hehre and R.F.
Ga - Kr                            Stewart, J. Am. Chem. Soc. 19, 2225 (1980).
Sc - Zn: (12s,9p,3d) -> [4s,3p,1d] W.J. Pietro and W.J. Hehre, J. Comp. Chem.
 Y - Cd: (15s,12p,6d)-> [5s,4p,2d] 4, 241 (1983).
**
The exponents and contraction coefficients for the STO-3G basis sets were
obtained by least-squares fitting of Slater-type AO's, with scaling factors
based on optimal values for a variety of molecules.  The s and p exponents for
the valence shell were constrained to be equal.
**
The original scaling factors for Li, Be and B were superceded by values given
in the paper on second row basis sets.
**
3s and 3p exponents and contraction coefficients are taken from the work of
Hehre et al. JCP 52, 2769 (1970) while the scaling factors for K, Ca, etc.
come from J. Am. Chem. Soc. 19, 2225 (1980).
**
Note: Whenever the exponents for transition metals differed between programs
      such as Gaussian and GAMESS or HONDO, the Gaussian exponents were used.
      Attempts to obtain information from W. J. Hehre to arbitrate the
      differences proved unsuccessful. The Gaussian 5d convention was used.
**
                       STO-3G Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.466582    -0.466582    -0.466582     -0.50000
He  1-S    -2.807784    -2.807784    -2.807784     -2.86168
Li  2-S    -7.315526    -7.315526    -7.315526     -7.43273
Be  1-S   -14.351880   -14.351880   -14.351880    -14.57302
B   2-P   -24.148989   -24.148989   -24.148989    -24.52906
C   3-P   -37.198393   -37.198393   -37.198393    -37.68862
N   4-S   -53.719010   -53.719010   -53.719010    -54.40094
O   3-P   -73.804150   -73.804150   -73.804150    -74.80940
F   2-P   -97.986505   -97.986505   -97.986505    -99.40935
Ne  1-S  -126.132546  -126.132546  -126.132546   -128.54710
Na  2-S  -159.668424  -159.668211  -159.668211   -161.85891
Mg  1-S  -197.007354  -197.007354  -197.007354   -199.61463
Al  2-P  -238.858362  -238.858358  -238.858358   -241.87671
Si  3-P  -285.466217  -285.466211  -285.466211   -288.85436
P   4-S  -336.868770  -336.868770  -336.868770   -340.71878
S   3-P  -393.130219  -393.130219  -393.130219   -397.50490
Cl  2-P  -454.542192  -454.542192  -454.542192   -459.48207
Ar  1-S  -521.222880  -521.222880  -521.222880   -526.81751
K   2-S  -593.077768  -593.077768  -593.077768   -599.16479
Ca  1-S  -669.988870                             -676.75817
Sc  2-D  -751.993610                             -759.73572
Ti  3-F  -839.555178                             -848.40600
V   4-F  -933.024609                             -942.88433
Cr  7-S -1032.076131                            -1043.35636
Mn  6-S -1137.648436                            -1149.86624
Fe  5-D -1248.758435                            -1262.44366
Co  4-F -1366.389467                            -1381.41454
Ni  3-F -1488.312456                            -1506.87089
Cu  2-S -1618.323760                            -1638.96371
Zn  1-S -1756.295868                            -1777.84810
Ga  2-P -1900.728501                            -1923.26098
Ge  3-P -2051.636259                            -2075.35971
As  4-S -2209.263672                            -2234.23864
Se  3-P -2373.527343                            -2399.86759
Br  2-P -2544.636781                            -2572.44130
Kr  1-S -2722.706000                            -2752.05496
Rb  2-S -2907.604271
Sr  1-S -3099.116725
Y   2-D
Zr  3-F
Nb  4-F
**
HF Limit values are taken from C. Froese Fischer, The Hartree-Fock Method for
Atoms, A numerical Approach.  (John Wylie and Sons, N.Y., 1977)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
STO-6g.bas
!
! BASIS=STO-6G
! Elements                             References --------
!         ----------  H - Ne:  W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem
! . Phys. 51, 2657           (1969). Na - Ar:  W.J. Hehre, R. Ditchfield, R.F.
! Stewart and J.A. Pople,           J. Chem. Phys. 52, 2769 (1970).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr

Basis Set Library Information on: STO-6G

                            STO-6G Minimal Basis
                            --------------------
Elements      Contraction                       References
 H - He: (6s)        -> [1s]       W.J. Hehre, R.F. Stewart and J.A. Pople,
Li - Ne: (12s,6p)    -> [2s,1p]    J. Chem. Phys. 2657 (1969).
Na - Ar: (18s,12p)   -> [3s,2p]    W.J. Hehre, R. Ditchfield, R.F. Stewart,
                                   J.A. Pople, J. Chem. Phys.  2769 (1970).
Sc - Zn: (24s,18p,6d)-> [4s,3p,1d] W.J. Pietro and W.J. Hehre, J. Comp. Chem.
                                   4, 241 (1983),
**
The exponents and contraction coefficients for the STO-6G basis sets were
obtained by least-squares fitting of Slater-type AO's, with scaling factors
based on optimal values for a variety of molecules.  The s and p exponents for
the valence shell were constrained to be equal.
**
The original scaling factors for Li, Be and B were superceded by values given
in the paper on second row basis sets.
**
Note: Whenever the exponents for transition metals differed between programs
      such as Gaussian and GAMESS or HONDO, the Gaussian exponents were used.
      Attempts to obtain information from W. J. Hehre to arbitrate the
      differences proved unsuccessful. The Gaussian 5d convention was used.
**
                       STO-6G Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.471039    -0.471039    -0.471039     -0.50000
He  1-S    -2.846292    -2.846292    -2.846292     -2.86168
Li  2-S    -7.399931    -7.399931    -7.399931     -7.43273
Be  1-S   -14.503361   -14.503361   -14.503361    -14.57302
B   2-P   -24.394295   -24.394295   -24.394295    -24.52906
C   3-P   -37.572364   -37.572364   -37.572364    -37.68862
N   4-S   -54.249112   -54.249112   -54.249112    -54.40094
O   3-P   -74.516816   -74.516816   -74.516816    -74.80940
F   2-P   -98.913253   -98.913253   -98.913253    -99.40935
Ne  1-S  -127.776738  -127.776738  -127.776738   -128.54710
Na  2-S  -161.034116  -161.033938  -161.033938   -161.85891
Mg  1-S  -198.660064  -198.660064  -198.660064   -199.61463
Al  2-P  -240.813267  -240.813264  -240.813264   -241.87671
Si  3-P  -287.744636  -287.744631  -287.744631   -288.85436
P   4-S  -339.489640  -339.489640  -339.489640   -340.71878
S   3-P  -396.122286  -396.122286  -396.122286   -397.50490
Cl  2-P  -457.950417  -457.950417  -457.950417   -459.48207
Ar  1-S  -525.054179  -525.054179  -525.054179   -526.81751
K   2-S  -597.207625                             -599.16479
**
HF Limit values are taken from C. Froese Fischer, The Hartree-Fock Method for
Atoms, A numerical Approach.  (John Wylie and Sons, N.Y., 1977)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31++g-d.bas
!
! BASIS=6-31++G*
! Elements                             Reference --------
!        ---------- H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. C
! omp. Chem. 4, 294           (1983).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

Basis Set Library Information on: 6-31++G*

                           6-31++G* Split Valence Basis
                           ----------------------------
Elements      Contraction                       References
 H - He: (5s)        -> [3s]       W.J. Hehre, R. Ditchfield and J.A. Pople,
Li - Ne: (11s,5p,1d) -> [4s,3p,1d] J. Chem. Phys. 56, 2257 (1972).
                                   Note: Li and B come from J.D. Dill and J.A.
                                         Pople, J. Chem. Phys. 62, 2921 (1975)
Na - Ar: (17s,11p,1d)-> [5s,4p,1d] M.M. Francl, W.J. Petro, W.J. Hehre, J.S.
                                   Binkley, M.S. Gordon, D.J. DeFrees and J.A.
                                   Pople, J. Chem. Phys. 77, 3654 (1982)
                                   Note: He and Ne are unpublished basis sets
                                         taken from the Gaussian program.
**
Diffuse exponents: T. Clark, J. Chandrasekhar, P.v.R. Schleyer, J. Comp. Chem.
                   4, 294 (1983).  R. Krishnam, J.S. Binkley, R. Seeger, J.A.
                   Pople, J. Chem. Phys. 72, 650 (1980). P.M.W. Gill, B.G.
                   Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett.
                   197, 499 (1992).
**
The 6-31++G basis set adds a diffuse (s,p) shell to elements Li - Cl and a
single diffuse s to hydrogen.
The 6-31G basis set uses 6 Gaussians to expand the 1s core of second period
elements.
**
                     6-31++G* Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S                                            -0.50000
He  1-S                                            -2.86168
Li  2-S                                            -7.43273
Be  1-S                                           -14.57302
B   2-P                                           -24.52906
C   3-P                                           -37.68862
N   4-S                                           -54.40094
O   3-P                                           -74.80940
F   2-P                                           -99.40935
Ne  1-S                                          -128.54710
Na  2-S                                          -161.85891
Mg  1-S                                          -199.61463
Al  2-P                                          -241.87671
Si  3-P                                          -288.85436
P   4-S                                          -340.71878
S   3-P                                          -397.50490
Cl  2-P                                          -459.48207
Ar  1-S                                          -526.81751
K   2-S                                          -599.16479
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311+g-d.bas.check
FAILURE
ERROR...INTERNAL CONSISTENCY ERROR IN BASIS SET FILE.

Ahlrichs-Pol.bas
!
! BASIS=Ahlrichs Polarization
! Elements                             References --------
!         ---------- H - Kr: R. Ahlrichs and coworkers, (mostly unpublished)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr


Basis Set Library Information on: Ahlrichs Polarization

              Schafer, Horn and Ahlrichs Polarization Sets
              --------------------------------------------
 Elements                            Reference
H  - He: (1p)   -> [1p]    A. Schafer, H. Horn and R. Ahlrichs,
Li     : (1p)   -> [1p]    J. Chem. Phys. 97, 2571 (1992).
Be     : (4p)   -> [2p]
B  - Ne: (1d)   -> [1d]
Na - Mg: (1p)   -> [1p]
Al - Ar: (1d)   -> [1d]
K  - Ca: (1p)   -> [1p]
Sc - Zn: (1p)   -> [1p]
Ga - Kr: (1d)   -> [1d]
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Ahlrichs-TVZ.bas
!
! BASIS=Ahlrichs TZV
! Elements                             References --------
!         ---------- Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Ph
! ys. 100, 5829 (1994).
!
Elements supported

Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge
 As Se Br Kr


Basis Set Library Information on: Ahlrichs TZV

              Schafer, Huber and Ahlrichs TZV Basis Set
              ----------------------------------------
 Elements                            Reference
Li - Be: (11s)        -> [5s]       A. Schafer, C. Huber and R. Ahlrichs,
B  - Ne: (11s,6p)     -> [5s,3p]    J. Chem. Phys. 100, 5829 (1994).
Na - Mg: (14s,6p)     -> [5s,2p]
Al - Ar: (14s,9p)     -> [5s,4p]
K  - Ca: (17s,10p)    -> [6s,3p]
Sc - Zn: (17s,10p,6d) -> [6s,3p,3d]
Ga - Ge: (17s,12p,6d) -> [6s,5p,2d]
As - Kr: (17s,13p,6d) -> [6s,5p,2d]
**
These basis sets were obtained by optimizing the exponents and contraction
coefficients in groundstate, ROHF calculations.
**
                     Ahlrichs VTZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499278    -0.499278    -0.499278     -0.50000
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Ahlrichs-VDZ.bas
!
! BASIS=Ahlrichs VDZ
! Elements                             References --------
!         ---------- H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys
! . 97, 2571 (1992).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr


Basis Set Library Information on: Ahlrichs VDZ

              Schafer, Horn and Ahlrichs VDZ Basis Set
              ----------------------------------------
 Elements                            Reference
H  - He: (4s)         -> [2s]       A. Schafer, H. Horn and R. Ahlrichs,
Li - Be: (7s)         -> [3s]       J. Chem. Phys. 97, 2571 (1992).
B  - Ne: (7s,4p)      -> [3s,2p]
Na - Mg: (10s,5p)     -> [4s,1p]
Al - Ar: (10s,7p)     -> [4s,3p]
K  - Ca: (14s,8p)     -> [5s,2p]
Sc - Zn: (14s,8p,5d)  -> [5s,2p,2d]
Ga - Kr: (14s,10p,5d) -> [5s,4p,2d]
**
These basis sets were obtained by optimizing the exponents and contraction
coefficients in groundstate, ROHF calculations.
**
                     Ahlrichs VDZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499278    -0.499278    -0.499278     -0.50000
He  1-S    -2.855160    -2.855160    -2.855160     -2.86168
Li  2-S                              -7.425064     -7.43273
Be  1-S   -14.553726   -14.553726   -14.553726    -14.57302
B   2-P                             -24.497558    -24.52906
C   3-P                                           -37.68862
N   4-S                             -52.097007    -54.40094
O   3-P                             -71.572305    -74.80940
F   2-P                             -95.015084    -99.40935
Ne  1-S  -122.746034  -122.746034  -122.746034   -128.54710
Na  2-S                            -155.159951   -161.85891
Mg  1-S  -191.441546  -191.441546  -191.441546   -199.61463
Al  2-P                            -232.097666   -241.87671
Si  3-P                            -277.434874   -288.85436
P   4-S                            -327.494645   -340.71878
S   3-P                            -382.320055   -397.50490
Cl  2-P                            -442.209256   -459.48207
Ar  1-S                            -507.249273   -526.81751
K   2-S                            -577.501649   -599.16479
Ca  1-S                            -652.553616   -676.75817
Sc  2-D                                          -759.73572
Ti  3-F                                          -848.40600
V   4-F                                          -942.88433
Cr  7-S                                         -1043.35636
Mn  6-S                                         -1149.86624
Fe  5-D                                         -1262.44366
Co  4-F                                         -1381.41454
Ni  3-F                                         -1506.87089
Cu  2-S                                         -1638.96371
Zn  1-S                                         -1777.84810
Ga  2-P                                         -1923.26098
Ge  3-P                                         -2075.35971
As  4-S                                         -2234.23864
Se  3-P                                         -2399.86759
Br  2-P                                         -2572.44130
Kr  1-S                                         -2752.05496
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Ahlrichs-VTZ.bas
!
! BASIS=Ahlrichs VTZ
! Elements                             References --------
!         ---------- H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys
! . 97, 2571 (1992).
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr


Basis Set Library Information on: Ahlrichs VTZ

              Schafer, Horn and Ahlrichs VTZ Basis Set
              ----------------------------------------
 Elements                            Reference
H  - He: (5s)         -> [3s]       A. Schafer, H. Horn and R. Ahlrichs,
Li - Be: (10s)        -> [6s]       J. Chem. Phys. 97, 2571 (1992).
B  - Ne: (10s,6p)     -> [6s,3p]
Na - Mg: (12s,6p)     -> [7s,2p]
Al - Ar: (12s,9p)     -> [7s,5p]
K  - Ca: (14s,9p)     -> [8s,5p]
Sc - Zn: (14s,9p,5d)  -> [8s,5p,3d]
Ga - Kr: (14s,11p,5d) -> [8s,6p,2d]
**
These basis sets were obtained by optimizing the exponents and contraction
coefficients in groundstate, ROHF calculations.
**
                     Ahlrichs VTZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499278    -0.499278    -0.499278     -0.50000
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Ahlrichs-pVDZ.bas
!
! BASIS=Ahlrichs pVDZ
! Elements                             References --------
!         ---------- H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys
! . 97, 2571 (1992).
! Elements                             References --------
!         ---------- H - Kr: R. Ahlrichs and coworkers, (mostly unpublished)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr


Basis Set Library Information on: Ahlrichs pVDZ

              Schafer, Horn and Ahlrichs pVDZ Basis Set
              -----------------------------------------
 Elements                            Reference
H  - He: (4s,1p)      -> [2s,1p]    A. Schafer, H. Horn and R. Ahlrichs,
Li     : (7s,1p)      -> [3s,1p]    J. Chem. Phys. 97, 2571 (1992).
Be     : (7s,4p)      -> [3s,2p]
B  - Ne: (7s,4p,1d)   -> [3s,2p,1d]
Na - Mg: (10s,6p)     -> [4s,2p]
Al - Ar: (10s,7p,1d)  -> [4s,3p,1d]
K  - Ca: (14s,9p)     -> [5s,3p]
Sc - Zn: (14s,9p,5d)  -> [5s,3p,2d]
Ga - Kr: (14s,10p,6d) -> [5s,4p,3d]
**
These basis sets were obtained by optimizing the exponents and contraction
coefficients in groundstate, ROHF calculations.
**
                     Ahlrichs VDZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499278    -0.499278    -0.499278     -0.50000
He  1-S    -2.855160    -2.855160    -2.855160     -2.86168
Li  2-S                              -7.425064     -7.43273
Be  1-S                                           -14.57302
B   2-P                             -24.497558    -24.52906
C   3-P                                           -37.68862
N   4-S                             -52.097007    -54.40094
O   3-P                             -71.572305    -74.80940
F   2-P                             -95.015084    -99.40935
Ne  1-S  -122.746034  -122.746034  -122.746034   -128.54710
Na  2-S                            -155.159951   -161.85891
Mg  1-S  -191.441546  -191.441546  -191.441546   -199.61463
Al  2-P                            -232.097666   -241.87671
Si  3-P                            -277.434874   -288.85436
P   4-S                            -327.494645   -340.71878
S   3-P                            -382.320055   -397.50490
Cl  2-P                            -442.209256   -459.48207
Ar  1-S                            -507.249273   -526.81751
K   2-S                            -577.501649   -599.16479
Ca  1-S                            -652.553616   -676.75817
Sc  2-D                                          -759.73572
Ti  3-F                                          -848.40600
V   4-F                                          -942.88433
Cr  7-S                                         -1043.35636
Mn  6-S                                         -1149.86624
Fe  5-D                                         -1262.44366
Co  4-F                                         -1381.41454
Ni  3-F                                         -1506.87089
Cu  2-S                                         -1638.96371
Zn  1-S                                         -1777.84810
Ga  2-P                                         -1923.26098
Ge  3-P                                         -2075.35971
As  4-S                                         -2234.23864
Se  3-P                                         -2399.86759
Br  2-P                                         -2572.44130
Kr  1-S                                         -2752.05496
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Bauschicher-ANO.bas
!
! BASIS=Bauschlicher ANO
! Elements                             References --------
!         ---------- Sc - Cu: C. W. Bauschlicher, Jr., Theor. Chim. Acta (to be
!  published).          (s,p,d) exponents from H. Partidge, J. Chem. Phys. 90,
! 1043 (1989).
!
Elements supported

Sc Ti V Cr Mn Fe Co Ni Cu


Basis Set Library Information on: Bauschlicher ANO

          Bauschlicher's First Row Transition Metal ANO Basis
          ---------------------------------------------------
Elements     Contraction                   References
Sc - Ti: (21s,16p,9d,6f,4g) -> [7s,6p,4d,3f,2g] C. W. Bauschlicher, Jr.,
V  - Cu: (20s,15p,10d,6f,4g)-> [7s,6p,4d,3f,2g] Theor. Chim. Acta (to be
                                                published).
The (s,p,d) primitive exponents came from H. Partidge, J. Chem. Phys. 90,
1043 (1989).
**
These ANO sets were derived from CI denisty matrices which were averaged over
the (3dn)(4s2) and (3dn+1)(4s1) states. Symmetry and equivalence restrictions
were imposed throughout the calculations.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Binning-Curtiss-1d-Pol.bas
!
! BASIS=Binning-Curtiss (1d) Polarization
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).
!
Elements supported

Ga Ge As Se Br Kr


Basis Set Library Information on: Binning-Curtiss (1d) Polari

                    Binning-Curtiss d Polarization Sets
                    -----------------------------------
 Elements                            Reference
Ga - Kr: (1d) R. C. Binning, Jr. and L.A. Curtiss, J.Comp. Chem. 11, 1206 (1990
)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Binning-Curtiss-SV.bas
!
! BASIS=Binning/Curtiss SV
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).  T. H. DUNNI
! NG, JR. J. CHEM. PHYS. 66, 1382 (1977).
!
Elements supported

Ga Ge As Se Br Kr


Basis Set Library Information on: Binning/Curtiss SV

                    Binning/Curtiss Valence Double Zeta
                    ------------------------------------
 Elements                            Reference
Ga - Kr: (14s,11p,5d) -> [6s,4p,1d] R. C. Binning, Jr. and L.A. Curtiss,
                                    J. Comp. Chem. 11, 1206 (1990).
Primitive Exponents: T. H. Dunning, Jr. J. Chem. Phys. 66, 1382 (1977)
**
These are groundstate, RHF energy-optimized basis sets.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Binning-Curtiss-SVP.bas
!
! BASIS=Binning/Curtiss SVP
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).  T. H. DUNNI
! NG, JR. J. CHEM. PHYS. 66, 1382 (1977).
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).
!
Elements supported

Ga Ge As Se Br Kr


Basis Set Library Information on: Binning/Curtiss SVP

                    Binning/Curtiss Valence Double Zeta
                    ------------------------------------
 Elements                            Reference
Ga - Kr: (14s,11p,6d) -> [6s,4p,2d] R. C. Binning, Jr. and L.A. Curtiss,
                                    J. Comp. Chem. 11, 1206 (1990).
Primitive Exponents: T. H. Dunning, Jr. J. Chem. Phys. 66, 1382 (1977)
**
These are groundstate, RHF energy-optimized basis sets.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Binning-Curtiss-VTZ.bas
!
! BASIS=Binning/Curtiss VTZ
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).  T. H. DUNNI
! NG, JR. J. CHEM. PHYS. 66, 1382 (1977).
!
Elements supported

Ga Ge As Se Br Kr


Basis Set Library Information on: Binning/Curtiss VTZ

                    Binning/Curtiss Valence Triple Zeta
                    -----------------------------------
 Elements                            Reference
Ga - Kr: (14s,11p,5d) -> [9s,6p,2d] R. C. Binning, Jr. and L.A. Curtiss,
                                    J. Comp. Chem. 11, 1206 (1990).
Primitive Exponents: T. H. Dunning, Jr. J. Chem. Phys. 66, 1382 (1977)
**
These are groundstate, RHF energy-optimized basis sets.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Binning-Curtiss-VTZP.bas
!
! BASIS=Binning/Curtiss VTZP
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).  T. H. DUNNI
! NG, JR. J. CHEM. PHYS. 66, 1382 (1977).
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).  T. H. DUNNI
! NG, JR. J. CHEM. PHYS. 66, 1382 (1977).
!
Elements supported

Ga Ge As Se Br Kr


Basis Set Library Information on: Binning/Curtiss VTZP

                    Binning/Curtiss Valence Double Zeta
                    ------------------------------------
 Elements                            Reference
Ga - Kr: (14s,11p,6d,1f) -> [6s,4p,2d,1f] R. C. Binning, Jr. and L.A. Curtiss,
                                          J. Comp. Chem. 11, 1206 (1990).
Primitive Exponents: T. H. Dunning, Jr. J. Chem. Phys. 66, 1382 (1977)
**
These are groundstate, RHF energy-optimized basis sets.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Binning-Curtiss-df-Pol.bas
!
! BASIS=Binning-Curtiss (df) Polarization
! R. C. BINNING AND L. A. CURTISS, J. COMP. CHEM. 11, 1206 (1990).  T. H. DUNNI
! NG, JR. J. CHEM. PHYS. 66, 1382 (1977).
!
Elements supported

Ga Ge As Se Br Kr


Basis Set Library Information on: Binning-Curtiss (df) Polari

                    Binning-Curtiss df Polarization Sets
                    ------------------------------------
 Elements                            Reference
Ga-Kr: (1d,1f) R.C. Binning, Jr. and L.A. Curtiss, J.Comp. Chem. 11, 1206 (1990
)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
CRENBL-ECP.bas
!
! BASIS=CRENBL ECP
!
Elements supported

H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo
Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg
Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np


Basis Set Library Information on: CRENBL ECP

             Christiansen et al. Large Orbital Basis, Small Core Pot.
              --------------------------------------------------------
Elements  Primitives                         References
H:       (4s)               T. H. Dunning, Jr. and P. J. Hay, Methods of
                            Electronic Structure Theory, Vol. 3, H. F.
                            Schaefer III, Ed. Plenum Press (1977).
Li - Ne: (4s,4p)            L. F. Pacios and P. A. Christiansen, J. Chem. Phys.

                            82, (1985) 2664.
Na - Mg: (6s,4p)
Al - Ar: (4s,4p)
K - Ca:  (5s,4p)            M. M. Hurley et al. J. Chem. Phys. 84, 6840 (1986)
Sc - Zn: (7s,6p,6d)
Ga - Kr: (3s,3p,4d)
Rb - Sr: (5s,5p)            L. A. LaJohn et al. J. Chem. Phys., 87, 2812 (1987)

Y - Cd:  (5s,5p,4d)
In - I:  (3s,3p,4d)
Xe:      (3s,3p,4d)         M. M. Hurley et al., J. Chem. Phys. 84, (1986) 6840
.
Cs:      (5s,5p,4d)         R. B. Ross, W. C. Ermler, P. A. Christiansen et al.

                            J. Chem. Phys. 93, 6654 (1990).
Ba:      (5s,5p,4d)         R.B. ROSS, W.C. ERMLER, P.A. CHRISTIANSEN,
                            ET AL. SUB.TO J. CHEM. PHYS.
La:      (5s,5p,4d)         R.B. ROSS, W.C. ERMLER, P.A. CHRISTIANSEN
                            ET AL. J. CHEM. PHYS. 93,(1990)6654.
Ce - Lu: (6s,6p,6d,6f)      R.B. Ross, W.C. Ermler, S. Das, To be published
Hf - Hg: (5s,5p,4d)         R.B. ROSS, W.C. ERMLER, P.A. CHRISTIANSEN
                            ET AL. J. CHEM. PHYS. 93,(1990)6654.
Ti - Rn: (3s,3p,4d)
Fr - Ra: (5s,5p,4d)         W.C. ERMLER, R.B. ROSS, P.A. CHRISTIANSEN,
                            INT. J. QUANT. CHEM. 40,(1991)829.
Ac - Pu: (5s,5p,4d,4f)
Am - Uub:  (0s,2p,6d,5f)    C.S. NASH, B.E. BURSTEN, W.C. ERMLER,
                                          J. CHEM. PHYS. 1997
Uut - Uuo: (0s,3p,6d,5f)
**
These ECPs are sometimes referred to as shape consistent because they
maintain the shape of the atomic orbitals in the valence region.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Chipman-DZP+Diffuse.bas
!
! BASIS=Chipman DZP + Diffuse
! D. CHIPMAN, THEOR. CHIM. ACTA 76, 73 (1989)
!
Elements supported

H B C N O F


Basis Set Library Information on: Chipman DZP + Diffuse

             Chipman DZ + Double Polarization + Diffuse Basis
             ------------------------------------------------
Elements     Contraction                   References
      H: (6s,1p)     -> [4s,1p]    D. Chipman, Theor. Chim. Acta 76, 73 (1989).

  B - F: (10s,6p,2d) -> [6s,3p,2d]
**
This collection of basis functions for first row elements was developed as
a modest-sized alternative to more extended basis sets (which are,
therefore, more costly to use).  The exponents began with the (9s,5p/4s)
energy optimized sets of Huzinaga and Dunning's DZ contraction coefficients.
To these were added a set of diffuse (s,p) functions for elements B - F,
and a tighter inner s function on hydrogen.  Finally, a set of two d-type
polarization functions were added.  These contractions were designed to mimic
numerical spin density results obtained with an MCSCF procedure.
**
Note: This basis set uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Core-val-Ftion-cc-pCV5Z.bas
!
! BASIS=Core/val. Functions (cc-pCV5Z)
! Elements                             References --------
!         ----------  B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
! and D. E. Woon and          T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995)
! .
!
Elements supported

B C N O F Ne


Basis Set Library Information on: Core/val. Functions (cc-pCV

              Extra Core/valence Functions (cc-pCV5Z)
              --------------------------------------
 Elements                            Reference
Li - Ne: (4s,4p,3d,2f,1g)  T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Core-val-Ftion-cc-pCVDZ.bas
!
! BASIS=Core/val. Functions (cc-pCVDZ)
! Elements                             References --------
!         ----------  H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
!  Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
!           T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
!
Elements supported

B C N O F Ne


Basis Set Library Information on: Core/val. Functions (cc-pCV

              Extra Core/valence Functions (cc-pCVDZ)
              --------------------------------------
 Elements                            Reference
Li - Ne: (1s,1p)  T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
Na     : (1s,1p)  D. Woon and T.H. Dunning, Jr. (to be published)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Core-val-Ftion-cc-pCVQZ.bas
!
! BASIS=Core/val. Functions (cc-pCVQZ)
! Elements                             References --------
!         ----------  H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
!  Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
!           T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
!
Elements supported

B C N O F Ne


Basis Set Library Information on: Core/val. Functions (cc-pCV

              Extra Core/valence Functions (cc-pCVQZ)
              --------------------------------------
 Elements                            Reference
Li - Ne: (3s,3p,2d,1f)     T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
Na     : (3s,3p,3d,2f,1g)  D. Woon and T.H. Dunning, Jr. (to be published)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Core-val-Ftion-cc-pCVTZ.bas
!
! BASIS=Core/val. Functions (cc-pCVTZ)
! Elements                             References --------
!         ---------- Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
! and D. E. Woon and          T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995)
! .
!
Elements supported

B C N O F Ne


Basis Set Library Information on: Core/val. Functions (cc-pCV

              Extra Core/valence Functions (cc-pCVTZ)
              --------------------------------------
 Elements                            Reference
Li - Ne: (2s,2p,1d)     T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
Na     : (2s,2p,2d,1f)  D. Woon and T.H. Dunning, Jr. (to be published)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DHMS-Pol.bas
!
! BASIS=DHMS Polarization
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
!
Elements supported

H He Li Be B C N O F Ne Al Si P S Cl


Basis Set Library Information on: DHMS Polarization

          Dunning-Hay-Magnusson-Schaefer Polarization Functions
          -----------------------------------------------------
Elements                        References
H  - He: (1p) T. H. Dunning and P. J. Hay, in Methods of Electronic Struct.
Li - Ne: (1d) Theory, Vol. 3, H.F. Schaefer III, Ed. Plenum Press (1977).
Al - Cl: (1d) E. Magnusson and H.F. Schaefer III, J. Chem. Phys. 83, 5721 (1985
)
**
As no values were given for Li, Be or Al, these exponents are taken from
the 6-31G** basis sets.
The Ne exponent, which was not given by Dunning and Hay, was estimated on the
basis of neighboring elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZ+DoubleRydberg-Dunning-Hay.bas
!
! BASIS=DZ + Double Rydberg (Dunning-Hay)
! T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).  T.H. DUNNING, JR. AND P.J
! . HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VOL. 2, H.F. SCHAEFER III,
!  ED., PLENUM PRESS (1977).
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

H B C N O F Ne Al Si P S Cl


Basis Set Library Information on: DZ + Double Rydberg (Dunnin

                   Dunning/Dunning-Hay DZ + Double Rydberg Basis
                   ---------------------------------------------
Elements     Contraction                   References
      H: (4s)        -> [2s]        T. H. Dunning, Jr., J. Chem. Phys. 53, 2823

 B - Ne: (11s,7p,2d) -> [6s,4p,2d]  (1970).
Al - Cl: (13s,9p,2d) -> [8s,6p,2d]  T.H. Dunning, Jr. and P. J. Hay, in Methods

                                    of Electronic Structure Theory, Vol. 3,
                                    H.F. Schaefer III, Ed. Plenum Press (1977).

**
The single shell of Rydberg functions is designed to
describe the n = 3 and n= 4 states of first row atoms.
For Ne and Ar (where exponents were not given by Dunning & Hay) the
values were estimated on the basis of neighboring elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZ-Dunning.bas
!
! BASIS=DZ (Dunning)
! T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).  T.H. DUNNING, JR. AND P.J
! . HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VOL. 2, H.F. SCHAEFER III,
!  ED., PLENUM PRESS (1977).
!
Elements supported

H Li B C N O F Ne Al Si P S Cl


Basis Set Library Information on: DZ (Dunning)

                     Dunning/Dunning-Hay DZ Basis
                     ----------------------------
Elements     Contraction                   References
      H: (4s)     -> [2s]      T. H. Dunning, Jr. J.Chem.Phys. 53, 2823 (1970)
Li     : (9s,5p)  -> [4s,2p]   This is a DZ contraction of the SV set given
                               by Dunning and Hay, ala Gaussian 94.
  B - F: (9s,5p)  -> [4s,2p]   T. H. Dunning, Jr. and P. J. Hay, in Methods of
Al - Cl: (11s,7p) -> [6s,4p]   Electronic Structure Theory, Vol. 3,
                               H.F. Schaefer III, Ed. Plenum Press (1977).
**
The set of contracted basis functions for B - F was derived from the
Huzinaga (9s,5p) primitive set using contraction coefficients taken directly
from atomic calculations.  A given primitive is not allowed to appear in
more than one contracted function, ie. these are segmented contractions.
**
The Al - Cl set of functions was derived from the Huzinaga (11s,7p)
primitve set. In these contractions one of the s primitives and one of p
primitives are used twice.
**
The neon basis is unpublished.  It was derived from the SV contraction of
Dunning and Hay.
**
                     Dunning/Hay SV Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.497637    -0.497637    -0.497637     -0.50000
He  1-S                                            -2.86168
Li  2-S                                            -7.43273
Be  1-S                                           -14.57302
B   2-P                                           -24.52906
C   3-P   -37.685627   -37.684507                 -37.68862
N   4-S                                           -54.40094
O   3-P                                           -74.80940
F   2-P                                           -99.40935
Ne  1-S                                          -128.54710
Na  2-S                                          -161.85891
Mg  1-S                                          -199.61463
Al  2-P                                          -241.87671
Si  3-P                                          -288.85436
P   4-S                                          -340.71878
S   3-P  -397.468664  -397.468325                -397.50490
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZP+Diffuse-Dunning.bas
!
! BASIS=DZP + Diffuse (Dunning)
! T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).  T.H. DUNNING, JR. AND P.J
! . HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VOL. 2, H.F. SCHAEFER III,
!  ED., PLENUM PRESS (1977).
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!
Elements supported

H B C N O F Ne


Basis Set Library Information on: DZP + Diffuse (Dunning)

           Dunning/Dunning-Hay DZ + Polarization + Diffuse Basis
           -----------------------------------------------------
Elements     Contraction                   References
      H: (5s,1p)     -> [3s,1p]    T.H. Dunning, Jr. J.Chem.Phys. 53 2823 (1970
)
 Li - F: (10s,6p,1d) -> [5s,3p,1d] T. H. Dunning, Jr. and P. J. Hay, in Methods

Al - Cl: (12s,8p,1d) -> [7s,5p,1d] of Electronic Structure Theory, Vol. 3,
                                   H.F. Schaefer III, Ed. Plenum Press (1977).
**
The diffuse exponents were optimized at the SCF level for the negative ions.
For H, Li and Be (where exponents were not given by Dunning & Hay) the values
were obtained by simply extending the exponents in an even-tempered sense.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZP+Rydberg-Dunning.bas
!
! BASIS=DZP + Rydberg (Dunning)
! T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).  T.H. DUNNING, JR. AND P.J
! . HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VOL. 2, H.F. SCHAEFER III,
!  ED., PLENUM PRESS (1977).
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

H B C N O F Ne Al Si P S Cl


Basis Set Library Information on: DZP + Rydberg (Dunning)

          Dunning/Dunning-Hay DZ + Polarization + Rydberg Basis
          -----------------------------------------------------
Elements     Contraction                   References
      H: (4s,1p)     -> [2s,1p]    T. H. Dunning, Jr., J. Chem. Phys. 53, 2823
Li - Ne: (10s,6p,2d) -> [5s,3p,2d] (1970).
Al - Cl: (12s,8p,2d) -> [7s,5p,2d] T. H. Dunning, Jr. and P. J. Hay, Methods
                                   of Electronic Structure Theory, Vol. 3,
                                   H.F. Schaefer III, Ed. Plenum Press (1977).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZP-Dunning.bas
!
! BASIS=DZP (Dunning)
! T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).  T.H. DUNNING, JR. AND P.J
! . HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VOL. 2, H.F. SCHAEFER III,
!  ED., PLENUM PRESS (1977).
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
!
Elements supported

H Li B C N O F Ne Al Si P S Cl


Basis Set Library Information on: DZP (Dunning)

               Dunning/Dunning-Hay DZ + Polarization Basis
               -------------------------------------------
Elements     Contraction                   References
      H: (4s,1p)     -> [2s,1p]    T. H. Dunning, Jr., J. Chem. Phys. 53, 2823
Li     : (9s,5p,1d)  -> [4s,2p,1d] This is a DZ contraction of the SV set given

                                   by Dunning and Hay, ala Gaussian 94.
B  - F : (9s,5p,1d)  -> [4s,2p,1d] (1970).
Al - Cl: (11s,7p,1d) -> [6s,4p,1d] T. H. Dunning, Jr. and P. J. Hay, Methods
                                   of Electronic Structure Theory, Vol. 3,
                                   H.F. Schaefer III, Ed. Plenum Press (1977).
Polarization exponents for Si - Cl were taken from E. Magnusson and
H.F. Schaefer III, J. Chem. Phys. 83, 5721 (1985)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZVP-DFTOrb.bas
!
! BASIS=DZVP (DFT Orbital)
! N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560
! (1992)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe


Basis Set Library Information on: DZVP (DFT Orbital)

          DGauss DZVP Polarized DFT Orbitals Basis Sets
          ---------------------------------------------
Elements     Contraction                   References
 H     : ( 5s)        -> [2s]        N. Godbout, D. R. Salahub, J. Andzelm,
 He    : ( 6s)        -> [2s]        and E. Wimmer, Can. J. Chem. 70, 560
Li - Be: ( 9s, 1p,1d) -> [3s,1p,1d]  (1992).  Other basis sets were taken
 B - Ne: ( 9s, 5p,1d) -> [3s,2p,1d]  from the DGauss basis set library.
Na - Mg: (12s, 6p,1d) -> [4s,3p,1d]
Al - Ar: (12s, 8p,1d) -> [4s,3p,1d]
 K - Ca: (15s, 9p,1d) -> [5s,4p,1d]
Sc - Zn: (15s, 9p,5d) -> [5s,3p,2d]
Ga - Kr: (15s,11p,5d) -> [5s,4p,2d]
Rb - Sr: (18s,12p,6d) -> [6s,5p,2d]
 Y - Cd: (18s,12p,9d) -> [6s,5p,3d]
In - Xe: (18s,14p,9d) -> [6s,5p,3d]
**
DGauss basis sets provided courtesy of Cray Research, Inc.
**
These local spin density basis sets were developed by Nathalie Godbout and
Jan Andzelm.  They were taken from a file provided by Cray Research, Inc.
The file format was by M. Kohout and the basis sets were originally entered by
M. Kohout and Ilene Carpenter.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
DZVP2-DFTOrb.bas
!
! BASIS=DZVP2 (DFT Orbital)
! N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560
! (1992)
!
Elements supported

H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: DZVP2 (DFT Orbital)

          DGauss DZVP2 Polarized DFT Orbitals Basis Sets
          ----------------------------------------------
Elements     Contraction                   References
 H     : ( 5s,1p)    -> [2s,1p]     N. Godbout, D. R. Salahub, J. Andzelm,
 He    : ( 6s,1p)    -> [2s,1p]     and E. Wimmer, Can. J. Chem. 70, 560
Li - Be: (10s,1p,1d) -> [3s,1p,1d]  (1992). Other basis sets were taken
 B - F : (10s,6p,1d) -> [3s,2p,1d]  from the DGauss Basis Set Library.
Al - Ar: (13s,9p,1d) -> [4s,3p,1d]
Sc - Zn: (15s,9p,5d) -> [5s,4p,2d]
**
DGauss basis sets provided courtesy of Cray Research, Inc.
**
These local spin density basis sets were developed by Nathalie Godbout and
Jan Andzelm.  They were taken from a file provided by Cray Research, Inc.
The file format was by M. Kohout and the basis sets were originally entered by
M. Kohout and Ilene Carpenter.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Dunning-Hay-Diffuse.bas
!
! BASIS=Dunning-Hay Diffuse
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: Dunning-Hay Diffuse

              Dunning-Hay Diffuse Functions
              -----------------------------
Elements                        References
H:       (1s)    T. H. Dunning and P. J. Hay, in Methods of Electronic
Li:      (1s,1p) Structure Theory, Vol. 3, H.F. Schaefer III, Ed. Plenum Press
Be - Ne: (1p)    (1977).
**
These exponents were optimized at the SCF level for the negative ion.
For H, Li and Be (where exponents were not given by Dunning and Hay)
the exponents were obtained by simply extending the exponents to smaller
values, assuming an even-tempered progression.  The Ne exponent, which was
not given by Dunning and Hay, was estimated on the basis of neighboring
elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Dunning-Hay-Double-Rydberg.bas
!
! BASIS=Dunning-Hay Double Rydberg
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: Dunning-Hay Double Rydberg

              Dunning-Hay Double Rydberg Functions
              ------------------------------------
Elements                        References
 B - Ne: (2s,2p,2d) T. H. Dunning and P. J. Hay, in Methods of Electronic
Al - Ar: (2s,2p,2d) Structure Theory, Vol. 3, H.F. Schaefer III, Ed. Plenum
                    Press (1977).
**
The first shell of Rydberg functions is designed to describe the 3s, 3p and
3d states of first row atoms and the 4s, 4p and 3d states of the next row.  For
 Ne and Ar (where exponents were not given by Dunning & Hay) the values were
estimated on the basis of neighboring elements.  The second shell of Rydberg
functions is intended for the 4s, 4p and 4d states of first row elements.
Corresponding 5s, 5p 4d exponents were not given in the paper by Dunning & Hay,

but were estimated here by scaling the second Rydberg exponents for first row
elements by the ratio of the 3s (first row)/4s (second row).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Dunning-Hay-Rydberg.bas
!
! BASIS=Dunning-Hay Rydberg
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: Dunning-Hay Rydberg

              Dunning-Hay Rydberg Functions
              -----------------------------
Elements                        References
 B - Ne: (1s,1p,1d) T. H. Dunning and P. J. Hay, in Methods of Electronic
Al - Ar: (1s,1p,1d) Structure Theory, Vol. 3, H.F. Schaefer III, Ed. Plenum
                    Press (1977).
**
The single shell of Rydberg functions is designed to describe the 3s, 3p and
3d states of first row atoms and the 4s, 4p and 3d states of the next row.  For

Ne and Ar (where exponents were not given by Dunning & Hay) the values were
estimated on the basis of neighboring elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
FellerMisc-CVDZ.bas
!
! BASIS=Feller Misc. CVDZ
!
Elements supported

K


Basis Set Library Information on: Feller Misc. CVDZ

                Core/valence double zeta basis sets
                -----------------------------------
Elements        Contraction                             References
K : (15s,12p,2d) -> [6s,5p,2d]   (s,p) exponents from A. Schafer, H. Horn and
                                 R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
                                 Polarization and core/valence exponents from
                                 D. Feller, E.D. Glendening, D.E. Woon and
                                 M.W. Feyereisen, J. Chem. Phys. 103, 3526
                                 (1995).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
FellerMisc-CVQZ.bas
!
! BASIS=Feller Misc. CVQZ
! Elements                             References --------
!         ---------- K : (s,p) exponents from H. Partridge     Polarization and
!  core/valence exponents from D. Feller, (to be published)
!
Elements supported

K


Basis Set Library Information on: Feller Misc. CVQZ

                Core/valence quadruple zeta basis sets
                --------------------------------------
Elements                   Contraction               References
K : (23s,19p,6d,4f,2g) -> [10s,9p,6d,4f,2g] (s,p) exponents from H. Partridge
                                            Polarization and core/valence
                                            exponents from
                                            D. Feller, (to be published)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
FellerMisc-CVTZ.bas
!
! BASIS=Feller Misc. CVTZ
!
Elements supported

K


Basis Set Library Information on: Feller Misc. CVTZ

                Core/valence triple zeta basis sets
                -----------------------------------
Elements        Contraction                             References
K : (18s,15p,4d,2f) -> [8s,7p,4d,2f] (s,p) exponents from A. Schafer, H. Horn
                                     and R. Ahlrichs, J. Chem. Phys. 97, 2571
                                     (1992).
                                     Polar. and core/valence exponents from
                                     D. Feller, E.D. Glendening, D.E. Woon and
                                     M.W. Feyereisen, J. Chem. Phys. 103, 3526
                                     (1995).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
GAMESS-PVTZ.bas
!
! BASIS=GAMESS PVTZ
! T. H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971)  A.D. MCCLEAN AND G.S. CHAN
! DLER, J. CHEM. PHYS. 72, 5639 (1980)  A.J.H. WATCHERS, J. CHEM. PHYS. 52, 103
! 3 (1970).
! HONDO-7
!
Elements supported

H Be B C N O F Ne


Basis Set Library Information on: GAMESS PVTZ

                    GAMESS Valence Triple Zeta Basis
                    --------------------------------
Elements      Contraction                       Reference
 H     : (5s,1p)     -> [3s,1p]    T.H. Dunning, Jr., J. Chem. Phys. 55, 716
Be     : (10s,5p,1d) -> [5s,3p,1d] (1971).
 B - Ne: (10s,6p,1d) -> [5s,3p,1d]
Na - Ar: (12s,9p)    -> [6s,5p]    A.D. McClean and G.S. Chandler, J. Chem.
                                   Phys. 72, 5639 (1980).
**
This basis appears in the program GAMESS as is composed of bits and pieces
from a variety of sources.  It uses three functions to represent each valence
AO and two functions for each inner shell AO.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
GAMESS-VTZ.bas
!
! BASIS=GAMESS VTZ
! T. H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971)  A.D. MCCLEAN AND G.S. CHAN
! DLER, J. CHEM. PHYS. 72, 5639 (1980)  A.J.H. WATCHERS, J. CHEM. PHYS. 52, 103
! 3 (1970).
!
Elements supported

H Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: GAMESS VTZ

                    GAMESS Valence Triple Zeta Basis
                    --------------------------------
Elements      Contraction                       Reference
 H     : (5s)        -> [3s]       T.H. Dunning, Jr., J. Chem. Phys. 55, 716
Be     : (10s,5p)    -> [5s,3p]    (1971).
 B - Ne: (10s,6p)    -> [5s,3p]
Na - Ar: (12s,9p)    -> [6s,5p]    A.D. McClean and G.S. Chandler, J. Chem.
                                   Phys. 72, 5639 (1980).
**
This basis appears in the program GAMESS and is composed of bits and pieces
from a variety of sources.  It uses three functions to represent each valence
AO and two functions for each inner shell AO.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Glendening-Pol.bas
!
! BASIS=Glendening Polarization
!  E. GLENDENING, D. FELLER AND M. THOMPSON, JACS, 116, 10657 (1994)
!
Elements supported

K Rb Cs


Basis Set Library Information on: Glendening Polarization

              Glendening/Feller/Thompson Polarization Sets
              --------------------------------------------
 Elements                            Reference
K, Rb, Cs(1d)  E. Glendening, D. Feller and M. Thompson, J. Am. Chem. Soc.
               116, 10657 (1994).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
HONDO7-Pol.bas
!
! BASIS=HONDO7 Polarization
! HONDO-7
!
Elements supported

H He Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: HONDO7 Polarization

                    HONDO7 Polarization Functions
                    --------------------------------
Elements                             Reference
 H, He : (1p)   M. Dupuis, J.D. Watts, H.O. Villar, G.J.B. Hurst
Be - Ar: (1d)   M. Schmidt, M.S. Gordon, S. Elbert, W. Stevens, H. Basch,
                T. Takada, D. Spangler, J.J. Wendoloski, B. Brooks, W. Laidig,
                P. Saxe, J. Rys, H.F. King
**
Note: This basis assumes 6 term d's.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Hay-Wadt-MBn+1-ECP.bas
!
! BASIS=Hay-Wadt MB (n+1) ECP
! Elements                             References --------
!         ---------- K - Au: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (
! 1985).         P. J. Hay (Private Communication).
!
Elements supported

K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Hf Ta W Re Os Ir Pt Au


Basis Set Library Information on: Hay-Wadt MB (n+1) ECP

              Hay-Wadt (n+1) ECP Minimal Basis Sets
              -----------------------------------------
Elements     Contraction                   References
 K - Ca: (5s,5p)    -> [2s,1p]     P. J. Hay and W. R. Wadt, J. Chem. Phys.
Sc - Cu: (5s,5p,5d) -> [2s,1p,1d]  82, 299 (1985).
Rb - Sr: (5s,6p)    -> [2s,1p]
 Y - Ag: (5s,6p,5d) -> [2s,1p,1d]
Cs - Ba: (5s,6p)    -> [2s,1p]
La - Au: (5s,6p,5d) -> [2s,1p,1d]
**
The Hay-Wadt (n+1) effective core potentials include an extra shell of
electrons beyond what is traditionally available in effective core potentials.
For example, on potassium the 3s and 3p electrons are not subsumed into the
core as they would be in other ECP's.  This set is derived from the exponents
and contraction coefficients given in the Hay-Wadt paper and were obtained
directly from P. J. Hay.  Any discrepancy between the numbers contained in
these basis sets and the JCP paper are attributable to the file obtained from
Jeff at Los Alamos National Laboratory.  The elements beyond Kr include the
1-electron Darwin and mass-velocity relativistic corrections in their
definitions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Hay-Wadt-VDZn+1-ECP.bas
!
! BASIS=Hay-Wadt VDZ (n+1) ECP
! Elements                             References --------
!         ---------- K - Au: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (
! 1985).         P. J. Hay (Private Communication).
!
Elements supported

K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Hf Ta W Re Os Ir Pt Au

WARNING ***
THE BASIS SET FOR ATOMIC NO. = 72  WAS NOT FOUND.
WARNING ***
THE BASIS SET FOR ATOMIC NO. = 73  WAS NOT FOUND.
WARNING ***
THE BASIS SET FOR ATOMIC NO. = 74  WAS NOT FOUND.
WARNING ***
THE BASIS SET FOR ATOMIC NO. = 75  WAS NOT FOUND.
WARNING ***
THE BASIS SET FOR ATOMIC NO. = 76  WAS NOT FOUND.
WARNING ***
THE BASIS SET FOR ATOMIC NO. = 77  WAS NOT FOUND.
WARNING ***
THE BASIS SET FOR ATOMIC NO. = 78  WAS NOT FOUND.
D6          0.000000



Basis Set Library Information on: Hay-Wadt VDZ (n+1) ECP

              Hay-Wadt (n+1) ECP VDZ Basis Sets
              -----------------------------------------
Elements     Contraction                   References
 K - Ca: (5s,5p)    -> [3s,3p]     P. J. Hay and W. R. Wadt, J. Chem. Phys.
Sc - Cu: (5s,5p,5d) -> [3s,3p,2d]  82, 299 (1985).
Rb - Sr: (5s,6p)    -> [3s,3p]
 Y - Ag: (5s,6p,5d) -> [3s,3p,2d]
Cs - Ba: (5s,6p)    -> [3s,3p]
La - Au: (5s,6p,5d) -> [3s,3p,2d]
**
The Hay-Wadt (n+1) effective core potentials include an extra shell of
electrons beyond what is traditionally available in effective core potentials.
For example, on potassium the 3s and 3p electrons are not subsumed into the
core as they would be in other ECP's.  This set is derived from the exponents
and contraction coefficients given in the Hay-Wadt paper and were obtained
directly from P. J. Hay.  Any discrepancy between the numbers contained in
these basis sets and the JCP paper are attributable to the file obtained from
Jeff at Los Alamos.  The elements beyond Kr include the 1-electron Darwin and
mass-velocity relativistic corrections in their definitions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Huzinaga-Pol.bas
!
! BASIS=Huzinaga Polarization
! K, CA, RB, SR: GAMESS(US) 1994  S. Huzinaga, J. Anzelm, M. Klobukowski, E. Ra
! dzio-Andzelm, Y. Sakai,  H. Tatewaki in Gaussian Basis Sets for Molecular Cal
! culations, (Elsevier,  Amsterdam, 1984)
!
Elements supported

K Ca Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Tl Pb Bi Po At Rn


Basis Set Library Information on: Huzinaga Polarization

                    Huzinaga Polarization Functions
                    -------------------------------
Elements                             Reference
 K - Ca: (1d)   GAMESS(US) 1993, Source unknown
Rb - Sr: (1d)   GAMESS(US) 1993, Source unknown
Ga - Kr: (1d)   S. Huzinaga, J. Anzelm, M. Klobukowski, E. Radzio-Andzelm,
In - Xe: (1d)   Y. Sakai, H. Tatewaki in Gaussian Basis Sets for Molecular
Tl - Rn: (1d)   Calculations, (Elsevier, Amsterdam, 1984)
**
Note: This basis assumes 6 term d's.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
LANL2DZ-ECP.bas
!
! BASIS=LANL2DZ ECP
!
Elements supported

H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo
Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au U Np Pu


Basis Set Library Information on: LANL2DZ ECP

              Hay-Wadt LANL2DZ ECP Basis Sets
              -------------------------------
Elements     Contraction                   References
H      :  (4s)       -> [2s]        T. H. Dunning Jr. and P. J. Hay, in Methods

Li     :  (10s,4p)   -> [3s,2p]     of Electronic Structure, Theory, Vol. 2,
Be - Ne:  (10s,5p)   -> [3s,2p]     H. F. Schaefer III, ed., Plenum Press (1977
)
Na - Ar:  (3s,3p)    -> [2s,2p]     P. J. Hay and W. R. Wadt, J. Chem. Phys.
K  - Ca:  (5s,5p)    -> [3s,3p]     82, 270 (1985).
Sc - Cu:  (5s,5p,5d) -> [3s,3p,2d]  P. J. Hay and W. R. Wadt, J. Chem. Phys.
Zn     :  (3s,2p,5d) -> [2s,2p,2d]  82, 284 (1985).
Ga - Kr:  (3s,3p)    -> [2s,2p]     P. J. Hay and W. R. Wadt, J. Chem. Phys.
                                    82, 299 (1985).
Rb - Sr:  (5s,5p)    -> [3s,3p]
Y  - Ag:  (5s,6p,4d) -> [3s,3p,2d]
Cd     :  (3s,3p,4d) -> [2s,2p,2d]
In - Xe:  (3s,3p)    -> [2s,2p]
U  - Np:  (6s,5p,2d,2f) -> [3s,3p,2d,2f]  These sets are unpublished, but their

Pu     :  (7s,6p,2d,2f) -> [3s,3p,2d,2f]  use has been described in J.V. Ortiz,

                                    P.J. Hay and R.L. Martin, JACS 114, 2736
                                    114, 2736 (1992).
**
This basis set family is a collection of all electron and ECP sets designed to
mimic the LANL2DZ family in Gaussian 9x.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
MIDI-huzinaga.bas
!
! BASIS=MIDI (Huzinaga)
! S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI,  H.
!  TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS:  ELSEVIER, AMSTE
! RDAM, 1984.
!
Elements supported

H He Li Be B C N O F Ne Na Al Si P S Cl Ar K Cs


Basis Set Library Information on: MIDI (Huzinaga)

                    Huzinaga MIDI Split Valence Basis
                    ---------------------------------
Elements     Contraction                   References
 H - He:  (3s)    -> [2s]      S. Huzinaga, Ed., J. Andzelm, M. Klobukowski,
Li - Be:  (6s)    -> [3s]      E. Radzio-Andzelm, Y. Sakai, H. Tatewaki in
B  - Ne:  (6s,3p) -> [3s,2p]   Gaussian Basis Sets for Molecular Calculations:
Na - Mg:  (9s,3p) -> [4s,1p]   Elsevier, Amsterdam, 1984.
Al - Ar:  (9s,6p) -> [4s,3p]
K  - Ca  (12s,6p) -> [5s,2p]
**
The MIDI basis set is derived from the MINI minimal basis sets by floating
the outermost valence primitives and renormalizing the remain 2 Gaussians.
The MINI minimal basis sets use 3 Gaussians to expand each AO.  Exponents
and contraction coefficients were determined by minimizing the energy
for the resticted Hartree-Fock groundstate.
**
                        MIDI Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.496979    -0.496979    -0.496979     -0.50000
He  1-S    -2.835679    -2.835679    -2.835679     -2.86168
Li  2-S    -7.380802    -7.380802    -7.380802     -7.43273
Be  1-S   -14.481992   -14.481992   -14.481992    -14.57302
B   2-P   -24.383095                              -24.52906
C   3-P   -37.467717   -37.466573                 -37.68862
N   4-S   -54.086483                              -54.40094
O   3-P   -74.367846                              -74.80940
F   2-P   -98.812816   -98.812331                 -99.40935
Ne  1-S  -127.762410  -127.762410  -127.762410   -128.54710
Na  2-S                                          -161.85891
Mg  1-S                                          -199.61463
Al  2-P  -240.558511  -240.558495                -241.87671
Si  3-P  -287.343571  -287.343566                -288.85436
P   4-S  -339.028352                             -340.71878
S   3-P  -395.557114  -395.556974                -397.50490
Cl  2-P  -457.289836  -457.289773                -459.48207
Ar  1-S                                          -526.81751
K   2-S  -596.424812  -596.424812  -596.424812   -599.16479
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
MINI-huzinaga.bas
!
! BASIS=MINI (Huzinaga)
! S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI,  H.
!  TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS:  ELSEVIER, AMSTE
! RDAM, 1984.
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca


Basis Set Library Information on: MINI (Huzinaga)

                            MINI Minimal Basis
                            ------------------
Elements     Contraction                   References
 H - He: (3s)      -> [1s]      S. Huzinaga, Ed., J. Andzelm, M. Klobukowski,
Li - Ne: (6s,3p)   -> [2s,1p]   E. Radzio-Andzelm, Y. Sakai, H. Tatewaki in
Na - Ar: (9s,6p)   -> [3s,2p]   Gaussian Basis Sets for Molecular Calculations:

                                Elsevier, Amsterdam, 1984.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
MINI-scaled.bas
!
! BASIS=MINI (Scaled)
! S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI,  H.
!  TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS:  ELSEVIER, AMSTE
! RDAM, 1984.  VALENCE SCALE FACTORS FROM JOHN DEISZ OF NORTH DAKOTA STATE UNIV
! ERSITY.
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca


Basis Set Library Information on: MINI (Scaled)

                       Huzinaga MINI Minimal Basis
                       ---------------------------
Elements     Contraction                   References
 H - He: (3s)      -> [1s]      S. Huzinaga, Ed., J. Andzelm, M. Klobukowski,
Li - Ne: (6s,3p)   -> [2s,1p]   E. Radzio-Andzelm, Y. Sakai, H. Tatewaki in
Na - Ar: (9s,6p)   -> [3s,2p]   Gaussian Basis Sets for Molecular Calculations:

                                Elsevier, Amsterdam, 1984.
**
The MINI minimal basis sets use 3 Gaussians to expand each AO.  Exponents
and contraction coefficients were determined by minimizing the energy
for the resticted Hartree-Fock groundstate.  In the paper of Tatewaki and
Huzinaga (H. Tatewaki and S. Huzinaga, J. Comp. Chem. 1, 205 (1980)) these
were called the MINI-1 basis sets.
**
Main group elements in this set have their valence orbitals scaled by
factors determined by John Deisz of North Dakota State University.
These scale factors were determined by minimizing the energy of a set
of one and two heavy atom molecules at the experimental geometry.  The
actual value is an average over 20 - 30 molecules.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
McLean-Chandler-VTZ.bas
!
! BASIS=McLean/Chandler VTZ
! A.D. MCLEAN AND G.S. CHANDLER, CHEM. PHYS. 72, 5639, (1980)
!
Elements supported

Na Mg Al Si P S Cl Ar


Basis Set Library Information on: McLean/Chandler VTZ

                  McLean - Chandler Valence Triple Zeta Basis
                  -------------------------------------------
Elements      Contraction                       Reference
Na - Ar  (12s,9p)    -> [6s,5p]    A.D. McLean and G.S. Chandler
                                   J. Chem. Phys. 72, 5639, (1980)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
NASAAmes-ANO.bas
!
! BASIS=NASA Ames ANO
! J. ALMLOF AND P.R. TAYLOR, J. CHEM. PHYS. 86, 4070 (1987).  C.W. BAUSCHLICHER
! , JR., S.R. LANGHOFF, A. KORMORNICKI,  THEOR. CHIM ACTA 77,  263 (1990)
!
NASA Ames ANO



WARNING ***
The basis set you requested contains a function with 21 S-type Gaussians per
contraction but TX93 currently only supports up to 20.
Sometimes this utility is able to break a long contraction by
exploiting individual primitives (if they exist) in the basis.
WARNING ***
The basis set you requested contains a function with 21 S-type Gaussians per
contraction but TX93 currently only supports up to 20.
Sometimes this utility is able to break a long contraction by
exploiting individual primitives (if they exist) in the basis.
Elements supported

H B C N O F Ne Al P Ti Fe Ni


Basis Set Library Information on: NASA Ames ANO

                      Atomic Natural Orbital Basis
                      ----------------------------
Elements          Contraction                        References
 H     : (8s,6p,4d,3f)      -> [4s,3p,2d,1f]     J. Almlof and P.R. Taylor,
 B - Ne: (13s,8p,6d,4f,2g)  -> [5s,4p,3d,2f,1g]  J.C.P. 86, 4070 (1987).
Al - P : (18s,13p,6d,4f,2g) -> [6s,5p,3d,2f,1g]  (unpublished)
Ti     : (21s,16p,10d,6f)   -> [7s,6p,4d,2f]     C.W. Bauschlicher, Jr.
Fe     : (21s,15p,10d,6f,4g)-> [7s,6p,4d,3f,2g]  S. R. Langhoff and
Ni     : (20s,15p,10d,6f)   -> [7s,6p,4d,2f]     Kormornicki, Theor. Chim. Acta

                                                 77, 263 (1990).
                                                 C.W. Bauschlicher, Jr. and
                                                 P.R. Taylor, Theor. Chim. Acta

                                                 86, 13 (1993).
**
The atomic natural orbital basis sets of Almlof, Taylor and coworkers are
based on atomic valence SD-CI densities or densities derived from state-
averaged MR SD-CI calculations.  The aim was to derive generally contracted
sets with large numbers of Gaussian primitives without significant loss in
the SCF or correlation energy. Choices of what mixture of s,p,d,f,g
functions to group together were based on the natural orbital occupation
numbers.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Partridge-uncontr3.bas
!
! BASIS=Partridge Uncontr. 3
! Elements                             References --------
!         ---------- Li - Ne, K - Zn: H. Partridge, J. Chem. Phys. 90, 1043 (19
! 89). Na - Ar:         H. Partridge, J. Chem. Phys. 87, 6643 (1987).
!
Elements supported

Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn



Basis Set Library Information on: Partridge Uncontr. 3

                    Partridge Uncontracted Basis Sets
                    ---------------------------------
 Elements                            Reference
 Li, Be:  (18s)      H. Partridge, J. Chem. Phys. 90, 1043 (1989).
 B - Ne:  (18s,13p)
 Na- Mg:  (25s,16p)  H. Partridge, J. Chem. Phys. 87, 6643 (1987).
 K     :  (20s,12p)
 Ca    :  (23s,16p)
 Sc- Zn:  (23s,16p,8d)
**
These are groundstate, RHF energy-optimized, uncontracted basis sets.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Pople-2d2p-Pol.bas
!
! BASIS=Pople (2d,2p) Polarization
! Elements                             References --------
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr


Basis Set Library Information on: Pople (2d,2p) Polarization

               6-311++G(2d,2p) Polarization Functions
               --------------------------------------
Elements                          Reference
H  - He: (2p)  R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J.A. Pople,

Li - Ne: (2d)  J. Chem. Phys. 72, 650 (1980).
**
This basis contains two sets of polarization functions on every atom.
Note: This basis set uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Pople-2df2pd-Pol.bas
!
! BASIS=Pople (2df,2pd) Polarization
! Elements                             References --------
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)
!
Elements supported

H He Li Be B C N O F Ne K Ca


Basis Set Library Information on: Pople (2df,2pd) Polarizatio

               6-311++G(2df,2pd) Polarization Functions
               ----------------------------------------
Elements                          Reference
H  - He: (2p,1d)  M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys.
Li - Ne: (2d,1f)  80, 3265 (1984).
**
This basis contains three sets of polarization functions on every atom.
Note: This basis set uses 5-component d functions and 7-component f's.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Pople-3df3pd-Pol.bas
!
! BASIS=Pople (3df,3pd) Polarization
! Elements                             References --------
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar


Basis Set Library Information on: Pople (3df,3pd) Polarizatio

          6-311G(3df,3pd) Polarization Functions
          -------------------------------------
Elements                            References
 H - He: (3p,1d)  M.J. Frisch, J.A. Pople and J.S. Binkley J. Chem. Phys.
Li - Ne: (3d,1f)  Phys. 80 3265 (1984).
Na - Cl: (3d,1f)
**
Ar: polarization functions are unpublished, extapolated from P, S, Cl.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Roos-aug-DZ-ANO.bas
!
! BASIS=Roos Augmented Double Zeta ANO
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn


Basis Set Library Information on: Roos Augmented Double Zeta

                      Atomic Natural Orbital Basis
                      ----------------------------
Elements          Contraction                        Reference
      H: (8s,4p)         -> [3s,2p]     P. -O. Widmark, P. A. Malmqvist, B.
     He: (9s,4p)         -> [3s,2p]     Roos, Theor. Chim. Acta, 77, 291 (1990)
.
Li - Ne: (14s,9p,4d)     -> [4s,3p,2d]
Na - Ar: (17s,12p,5d)    -> [5s,4p,2d]  P. -O. Widmark, B. J. Persson and B.
K  - Ca: (17s,12p,4d)    -> [6s,5p,3d]  Roos, Theor. Chim. Acta, 79, 419 (1991)
.
Sc - Zn: (21s,15p,10d,6f)-> [6s,5p,4d,2f] R. Pou-Amerigo, M. Merchan,
                                        I. Nebot-Gil, P.O. Widmark and B. Roos,

                                        Theor. Chim. Acta, 92, 149 (1995).
**
The ANO basis sets of Widmark, Malmqvist, Persson and Roos are based on
atomic valence SD-CI's. However, in contrast to the ANO contractions of
Almlof and Taylor, these contractions were based not just on the atomic
ground states, but on the positive and negative ions and electric field
polarized atom as well.
**
Additional low-lying electronic states were included for some atoms.  For
example, the singlet D state of oxygen was included in the averaging process.
**
The Gaussian primitive set for first row elemets is based on the van
Duijneveldt (13s,8p) set augmented with a extra shell of diffuse functions. The

second row sets were derived in an analogous fashion from a (16s,11p) set.
The primitives for the transition metals were based on the [20s,12p,9d] set
set of H. Partridge, J. Chem. Phys., 90, 1043 (1989).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Roos-aug-TZ-ANO.bas.check

\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SBKJC-VDZ-ECP.bas
!
! BASIS=SBKJC VDZ ECP
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb
Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn


Basis Set Library Information on: SBKJC VDZ ECP

          Stevens/Basch/Krauss/Jasien/Cundari -21G ECP Basis
          --------------------------------------------------
Elements     Contraction                   References
 H - He: (3s)       -> [2s]        Taken from 3-21G basis.
Li - Ar: (4s,4p)    -> [2s,2p]     W.J. Stevens, H. Basch, M. Krauss, J. Chem.
                                   Phys. 81, 6026 (1984).
 K - Ca: (5s,5p)    -> [3s,3p]     W.J. Stevens, M. Krauss, H. Basch, P.G.
Sc - Zn: (8s,8p,6d) -> [4s,4p,3d]  Jasien, Can. J. Chem. 70, 612 (1992).
Ce - Lu:                           T.R. Cundari and W.J. Stevens, J. Chem.
                                   Chem. Phys. 98, 5555 (1993).
La     : (9s,9p,5d) -> [4s,4p,3d]
Ce - Lu: (6s,6p,3d,7f) -> [4s,4p,2d,2f]
Hf - Hg: (7s,7p,5d) -> [4s,4p,3d]
**
The Stevens/Basch/Krauss/Jasien/Cundari -21G relativistic ECP's and their
associated basis sets are designed to replace all but the outermost electrons
in an atom.  For example, for K the 1s, 2s, 2p, 3s and 3p are considered core.

\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SBKJC-VDZ-ECP.tx
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SV+DoubleRydberg-Dunning-Hay.bas
!
! BASIS=SV + Double Rydberg (Dunning-Hay)
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: SV + Double Rydberg (Dunnin

              Dunning-Hay Split Valence + Rydberg Basis
              -----------------------------------------
Elements     Contraction                   References
      H: (4s)       -> [2s]         T. H. Dunning and P. J. Hay, in Methods of
Li - Be: (9s,5p)    -> [3s,2p]      Electronic Structure Theory, Vol. 3,
 B - Ne: (11s,7p,2d)-> [5s,4p,2d]   H.F. Schaefer III, Ed. Plenum Press (1977)
**
The Dunning-Hay split valence basis sets are moderate sized segmented
contractions, which can be used efficiently in programs that don't support
general contractions.  The single shell of Rydberg functions is designed to
describe the n = 3 and n = 4 states of first row atoms.
For Ne (where exponents were not given by Dunning & Hay) the
values were estimated on the basis of neighboring elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SV+Rydberg-Dunning-Hay.bas
!
! BASIS=SV + Rydberg (Dunning-Hay)
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: SV + Rydberg (Dunning-Hay)

              Dunning-Hay Split Valence + Rydberg Basis
              -----------------------------------------
Elements     Contraction                   References
      H: (4s)       -> [2s]         T. H. Dunning and P. J. Hay, in Methods of
Li - Be: (9s,5p)    -> [3s,2p]      Electronic Structure Theory, Vol. 3,
 B - Ne: (10s,6p,1d)-> [4s,3p,1d]   H.F. Schaefer III, Ed. Plenum Press (1977).

**
The Dunning-Hay split valence basis sets are moderate-sized segmented
contractions, which can be used efficiently in programs that don't support
general contractions.  The single shell of Rydberg functions is designed to
describe the n = 3 states of first row atoms and n=4 states of the next row.
For Ne and Ar (where exponents were not given by Dunning & Hay) the
values were estimated on the basis of neighboring elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SV-Dunning-Hay.bas
!
! BASIS=SV (Dunning-Hay)
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: SV (Dunning-Hay)

                      Dunning-Hay Split Valence Basis
                      -------------------------------
Elements     Contraction                   References
      H: (4s)      -> [2s]      T. H. Dunning and P. J. Hay, in Methods of
Li - Ne: (9s,5p)   -> [3s,2p]   Electronic Structure Theory, Vol. 3,
                                H.F. Schaefer III, Ed. Plenum Press (1977).
**
The Dunning-Hay split valence basis sets are moderate sized segmented
contractions, which can be used efficiently in programs that don't support
general contractions.
                     Dunning/Hay SV Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.497637    -0.497637    -0.497637     -0.50000
He  1-S                                            -2.86168
Li  2-S                                            -7.43273
Be  1-S   -14.570907                              -14.57302
B   2-P   -24.526602   -24.526415                 -24.52906
C   3-P                                           -37.68862
N   4-S   -54.397260                              -54.40094
O   3-P   -74.802766                              -74.80940
F   2-P   -99.395013   -99.394283                 -99.40935
Ne  1-S                                          -128.54710
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SVP+Diffuse+Rydberg.bas
!
! BASIS=SVP + Diffuse + Rydberg
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: SVP + Diffuse + Rydberg

    Dunning-Hay Split Valence + Polarization + Diffuse + Rydberg Basis
    ------------------------------------------------------------------
Elements     Contraction                   References
     H: (5s,1p)    -> [3s,1p]     T. H. Dunning, Jr. and P. J. Hay, in Methods
Li - F:(10s,6p,1d) -> [4s,3p,1d]  of Electronic Structure Theory, Vol. 3,
                                  H.F. Schaefer III, Ed. Plenum Press (1977).
**
The Dunning-Hay split valence basis sets are moderate sized segmented
contractions, which can be used efficiently in programs that don't support
general contractions.  The single shell of Rydberg functions is designed to
describe the n = 3 states of first row atoms.  The diffuse exponents were
optimized at the SCF level for the negative ions.
For H, Li, Be and Ne (where exponents were not given by Dunning & Hay) the
values were estimated on the basis of neighboring elements or by assuming
an even-tempered extension.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SVP+Diffuse-Dunning-Hay.bas
!
! BASIS=SVP + Diffuse (Dunning-Hay)
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: SVP + Diffuse (Dunning-Hay)

         Dunning-Hay Split Valence + Polarization + Diffuse Basis
         --------------------------------------------------------
Elements     Contraction                   References
     H: (5s,1p)    -> [3s,1p]     T. H. Dunning, Jr. and P. J. Hay, in Methods
Li - F:(10s,6p,1d) -> [4s,3p,1d]  of Electronic Structure Theory, Vol. 3,
                                  H.F. Schaefer III, Ed. Plenum Press (1977).
**
The diffuse exponents were optimized at the SCF level for the negative ions.
For H, Li and Be (where exponents were not given by Dunning & Hay) the values
were obtained by simply extending the exponents in an even-tempered sense.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SVP+Rydberg-Dunning-Hay.bas
!
! BASIS=SVP + Rydberg (Dunning-Hay)
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
! T.H. DUNNING, JR. AND P.J. HARRISON, IN MODERN THEORETICAL CHEMISTRY, VOL.2
! ED. H.F. SCHAEFER III (PLENUM PRESS, NEW YORK, 1977).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: SVP + Rydberg (Dunning-Hay)

        Dunning-Hay Split Valence + Polarization + Rydberg Basis
        --------------------------------------------------------
Elements     Contraction                   References
      H: (4s,1p)     -> [2s,1p]     T. H. Dunning and P. J. Hay, in Methods of
Li - Be: (9s,5p,1d)  -> [3s,2p,1d]
 B - Ne: (10s,6p,2d) -> [4s,3p,2d]  Electronic Structure Theory, Vol. 3,
                                    H.F. Schaefer III, Ed. Plenum Press (1977).

**
The Dunning-Hay split valence basis sets are moderate sized segmented
contractions, which can be used efficiently in programs that don't support
general contractions.  The single shell of Rydberg functions is designed to
describe the n=3 states of first row atoms and the n=4 states of the next row.
For Ne and Ar (where exponents were not given by Dunning & Hay) the
values were estimated on the basis of neighboring elements.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
SVP-Dunning-Hay.bas
!
! BASIS=SVP (Dunning-Hay)
! T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,  VO
! L. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
!  H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
!            THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).   Si -
!  Cl:    E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: SVP (Dunning-Hay)

              Dunning-Hay Split Valence + Polarization Basis
              ----------------------------------------------
Elements     Contraction                   References
      H: (4s,1p)    -> [2s,1p]     T. H. Dunning and P. J. Hay, in Methods of
Li - Ne: (9s,5p,1d) -> [3s,2p,1d]  Electronic Structure Theory, Vol. 3,
                                   H.F. Schaefer III, Ed. Plenum Press (1977).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Sadlej-pVTZ.bas
!
! BASIS=Sadlej pVTZ
! A. J. Sadlej, Collec. Czech. Chem. Commun.  53, 1995 (1988)  A. J. Sadlej and
!  M. Urban, J. Mol. Struct. (THEOCHEM) 234, 147 (1991)  A. J. Sadlej, Theor. C
! him. Acta 79, 123 (1992)  A. J. Sadlej, Theor. Chim. Acta 81, 45 (1992)  A. J
! . Sadlej, Theor. Chim. Acta 81, 339 (1992)
!
Elements supported

H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr I


Basis Set Library Information on: Sadlej pVTZ

          Sadlej's Polarized Electric Property Basis Sets
          -----------------------------------------------
Elements     Contraction                   References
H      : (6s,4p)         ->    [3s,2p]     A. J. Sadlej, Collec. Czech. Chem.
Li - Be: (10s,6p,4d)     -> [5s,3p,2d]     Commun.  53, 1995 (1988).
C  - F : (10s,6p,4d)     -> [5s,3p,2d]
Na - Mg: (14s,10p,4d)    -> [7s,5p,2d]
Si - Cl: (14s,10p,4d)    -> [7s,5p,2d]     A. J. Sadlej, Theor. Chim. Acta 79,
K  - Ca: (15s,13p,4d)    -> [9s,7p,2d]     123 (1992).
Br     : (15s,12p,9d,4f) -> [9s,7p,4d,2f]  A. J. Sadlej, Theor. Chim. Acta 81,
Rb - Sr: (18s,15p,10d)   -> [11s,9p,4d]    45 (1992).
I      : (19s,15p,12d,4f)-> [11s,9p,6d,2f] A. J. Sadlej, Theor. Chim. Acta 81,
                                           339 (1992).
**
These medium-size basis sets are designed to reproduce molecular electric
properties, especially polarizabilities.  They were developed using the
basis set polarization method.  Orbital exponents and contraction coefficients
were not energy optimized.  They were obtained from an analysis of the
assumed form of the electric field dependence of Gaussians.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
TZ-Dunning.bas
!
! BASIS=TZ (Dunning)
! T.H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971).
!
Elements supported

H Li Be B C N O F Ne


Basis Set Library Information on: TZ (Dunning)

                      Dunning Triple Zeta Basis
                      -------------------------
Elements     Contraction                   References
      H: (5s)      -> [3s]      T. H. Dunning, Jr., J. Chem. Phys. 55,
Li     : (10s)     -> [4s]      716 (1971).
Be     : (10s)     -> [5s]
B  - Ne: (10s,6p)  -> [5s,3p]
**
The set of contracted basis functions for B - F was derived from the
Huzinaga (10s,6p) primitive set using contraction coefficients taken
directly from atomic calculations.
**
                     Dunning TZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.497637    -0.497637    -0.497637     -0.50000
He  1-S                                            -2.86168
Li  2-S                                            -7.43273
Be  1-S   -14.570907                              -14.57302
B   2-P   -24.526602   -24.526415                 -24.52906
C   3-P                                           -37.68862
N   4-S   -54.397260                              -54.40094
O   3-P   -74.802766                              -74.80940
F   2-P   -99.395013   -99.394283                 -99.40935
Ne  1-S                                          -128.54710
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
TZVP-DFTOrb.bas
!
! BASIS=TZVP (DFT Orbital)
! N. Godbout,6D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560
! (1992)
!
Elements supported

H C N O F Al Si P S Cl Ar


Basis Set Library Information on: TZVP (DFT Orbital)

          DGauss TZVP Polarized DFT Orbitals Basis Sets
          ---------------------------------------------
Elements     Contraction                   References
 H     : ( 5s,1p)    -> [3s,1p]     N. Godbout, D. R. Salahub, J. Andzelm,
 C - F : (10s,6p,1d) -> [4s,3p,1d]  and E. Wimmer, Can. J. Chem. 70, 560
Al - Ar: (13s,9p,1d) -> [5s,4p,1d]  (1992).
**
DGauss basis sets provided courtesy of Cray Research, Inc.
**
These local spin density basis sets were developed by Nathalie Godbout and
Jan Andzelm.  They were taken from a file provided by Cray Research, Inc.
The file format was by M. Kohout and the basis sets were originally entered by
M. Kohout and Ilene Carpenter.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
WTBS.bas
!
! BASIS=WTBS
! S. Huzinaga and B. Miguel, Chem. Phys. Lett. 175, 289 (1990).  S. Huzinaga an
! d M. Klobukowski, Chem. Phys. Lett. 212, 260 (1993)
!
Elements supported

He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga
 Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

Basis Set Library Information on: WTBS

             Well-Tempered Basis Sets (Huzinaga/Miguel/Klobukowski)
             ------------------------------------------------------
Elements          Contraction                        References
He     : (17s)         -> [1s]       S. Huzinaga and B. Miguel, Chem. Phys.
Li - Be: (20s)         -> [2s]       Lett. 175, 289 (1990) and
B  - Ne: (20s,13p)     -> [2s,1p]    S. Huzinaga and M. Klobukowski,
Na - Mg: (23s,13p)     -> [3s,1p]    Chem. Phys. Lett. 212, 260 (1993)
Al - Ar: (23s,16p)     -> [3s,2p]
K  - Ca: (26s,16p)     -> [4s,2p]
Sc - Zn: (26s,17p,13d) -> [4s,2p,1d]
Ga - Kr: (26s,20p,14d) -> [4s,3p,1d]
Rb - Sr: (28s,20p,14d) -> [5s,3p,1d]
Y  - Cd: (27s,20p,17d) -> [5s,3p,2d]
In - Xe: (28s,23p,17d) -> [5s,4p,2d]
Cs - Ba: (30s,23p,17d) -> [6s,4p,2d]
La - Tb: (30s,23p,17d,14f) -> [6s,4p,2d,1f]
Dy - Yb: (29s,22p,16d,13f) -> [6s,4p,2d,1f]
Lu     : (28s,21p,18d,12f) -> [6s,4p,3d,1f]
Hf - Hg: (28s,21p,18d,12f) -> [6s,4p,3d,1f]
Tl - Rn: (28s,24p,18d,12f) -> [6s,5p,3d,1f]
**
The well-tempered formula is a modification of the even-tempered formula,
originally recommended by Reeves and explored by Ruendenberg and coworkers
[for complete references, see Chem. Phys. Lett. 212, 260 (1993)].  In the
well-tempered formula there are only four parameters (which need to be
optimized) for each atom in the periodic table.  The values of exponential
parameters are shared between the angular symmetries, thus reducing the
effort required in the optimization of basis sets.  Usually, the higher
angular subspaces use only a subset of the complete pool of exponential
parameters defined by N; in consequence, the well-tempered basis sets
contain a hidden parameter, the pattern of sharing the exponents between
the s, p, d, and f symmetries.  Savings in the computing time may be
achieved especially in the evaluation of energy derivatives with the
integral codes which utilize the sharing of the exponents  between the
atomic angular symmetries (e.g. GAMESS, HONDO, or Gaussian).
**
Users can split off individual diffuse primitives for added flexibility.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Wachters+f.bas
!
! BASIS=Wachters+f
!
Elements supported

Sc Ti V Cr Mn Fe Co Ni Cu


Basis Set Library Information on: Wachters+f

              Wachters+f First Row Transition Metal Basis
              -------------------------------------------
Elements     Contraction                   References
Sc - Cu: (14s,11p,6d,3f) -> [8s,6p,4d,1f] A. J. H. Wachters, J. Chem. Phys.
                                          52, 1033 (1970).
                                          A. J. H. Wachters, IBM Tech. Rept.
                                          RJ584 (1969)
f exponents from: C. W. Bauschlicher, Jr. S. R. Langhoff and L. A. Barnes,
J. Chem. Phys. 91, 2399 (1989)
**
The f functions are contracted (3f)/[1f]. You can split off the last f for a
(3f)/[2f] contraction.  The contraction coefficients are from a three term fit
to an STO with exponents of 1.6(Sc) to 4.8(Cu) in steps of 0.4.  It is easy
to replace (3f) with (1f) using Stewards fits.
For Sc and Ti the 3s and 3p orbitals sometimes mix with ligands which are
bound to the metal.  You can get around this by changing the 3p contraction
to 3311111 and correlate the metal 3s and 3p.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pCV5Z.bas
!
! BASIS=aug-cc-pCV5Z
! Elements                             References --------
!         ----------  B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
! and D. E. Woon and          T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995)
! .
!
Elements supported

B C N O F


Basis Set Library Information on: aug-cc-pCV5Z

 Augmented Polarized Core/Valence Quintuple Zeta (aug-cc-pV5Z) Basis
 -------------------------------------------------------------------
Elements        Contraction                             References
 H    : (9s,5p,4d,3f,2g)      -> [6s,5p,4d,3f,2g]      T.H. Dunning, Jr.
 He   : (9s,4p,3d,2f,1g)      -> [5s,4p,3d,2f,1g]      D.E. Woon and T.H.
                                                       Dunning, Jr., J.C.P.
                                                       100, 2975 (1994).
 B - F: (19s,13p,8d,6f,4g,2h) -> [11s,10p,8d,6f,4g,2h] D. Woon, K. Peterson
**
All additional core/valence functions are D. Woon, K. Peterson and T.H. Dunning

Jr. (to be published).
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
**
                        aug-cc-pCV5Z Atomic Energies
**
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499995    -0.499995    -0.499995     -0.50000
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pCVDZ.bas
!
! BASIS=aug-cc-pCVDZ
! Elements                             References --------
!         ----------  H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
!  Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
!           T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
!
Elements supported

B C N O F
sis Set Library Information on: aug-cc-pCVDZ

   Augmented Polarized Core/Valence Double Zeta (aug-cc-pVDZ) Basis
   ----------------------------------------------------------------
Elements      Contraction                       References
 B - Ne: (11s,6p,2d) -> [5s,4p,2d]   T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
**
All additional core/valence functions are D. Woon, K. Peterson and T.H. Dunning

Jr. (to be published) with the exception of the neon exponents.  They
were extrapolated from the oxygen and fluorine values.
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pCVQZ.bas
!
! BASIS=aug-cc-pCVQZ
! Elements                             References --------
!         ----------  H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
!  Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
!           T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
!
Elements supported

B C N O F Ne


Basis Set Library Information on: aug-cc-pCVQZ

 Augmented Polarized Core/Valence Quadruple Zeta (aug-cc-pVTZ) Basis
 -------------------------------------------------------------------
Elements        Contraction                        References
 B - Ne: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] T.H. Dunning, Jr. J. Chem.
                                                Phys. 90, 1007 (1989).
**
All additional core/valence functions are D. Woon, K. Peterson and T.H. Dunning

Jr. (to be published) with the exception of the neon exponents.  They
were extrapolated from the oxygen and fluorine values.
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pCVTZ.bas
!
! BASIS=aug-cc-pCVTZ
! Elements                             References --------
!         ---------- Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
! and D. E. Woon and          T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995)
! .
!
Elements supported

B C N O F Ne


Basis Set Library Information on: aug-cc-pCVTZ

   Augmented Polarized Core/Valence Triple Zeta (aug-cc-pVTZ) Basis
   ----------------------------------------------------------------
Elements      Contraction                       References
B - Ne: (13s,8p,4d,2f) -> [7s,6p,4d,2f]   T.H. Dunning, Jr. J. Chem. Phys.
                                          90, 1007 (1989).
**
All additional core/valence functions are D. Woon, K. Peterson and T.H. Dunning

Jr. (to be published) with the exception of the neon exponents.  They
were extrapolated from the oxygen and fluorine values.
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pV5Z-Diffuse.bas
!
! BASIS=aug-cc-pV5Z Diffuse
!
Elements supported

H B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pV5Z Diffuse

              aug-cc-pV5Z Diffuse Functions
              -----------------------------
Elements                             References
H - He: (1s,1p,1d,f,1g)        R.A. Kendall, T.H. Dunning, Jr. and R.J.
                               Harrison, J. Chem. Phys. 96, 6769 (1992).
                               D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys.
                               100, 2975 (1994).
B - Ne:  (1s,1p,1d,1f,1g,1h)
Al - Cl: (1s,1p,1d,1f,1g,1h))  D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys.
                               98, 1358 (1993).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pV5Z.bas
!
! BASIS=aug-cc-pV5Z
!
Elements supported

H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pV5Z

 Diffuse Function Augmented Polarized Valence Quintuple Zeta (aug-cc-pV5Z)
 -------------------------------------------------------------------------
Elements        Contraction                             References
 H     : (9s,5p,4d,3f,2g)      -> [6s,5p,4d,3f,2g]      T.H. Dunning, Jr.
 B -Ne : (15s,8p,5d,4f,3g,2h)  -> [7s,6p,5d,4f,3g,2h]   D. Woon, K. Peterson
 Al-Ar : (21s,13p,5d,4f,3g,2h) -> [8s,7p,5d,4f,3g,2h]   (unpublished)
**
Additional core/valence functions which are added to the original cc-pV5Z
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
                      aug-cc-pV5Z Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.4999948   -0.4999948   -0.4999948    -0.50000
B   2-P   -24.533130   -24.529112                 -24.52906
C   3-P   -37.693690   -37.688646                 -37.68862
N   4-S   -54.404469   -54.400855                 -54.40094
O   3-P   -74.818838   -74.812258                 -74.80940
F   2-P   -99.416088   -99.411197                 -99.40935
Al  2-P  -241.880751  -241.876784                -241.87671
Si  3-P  -288.858825  -288.854447                -288.85436
P   4-S  -340.719160  -340.718682                -340.71878
S   3-P  -397.513207  -397.507134                -397.50490
Cl  2-P  -459.489745  -459.483797                -459.48207
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S    -0.4999948   -0.499995    -0.4999948    -0.499995     -0.499995
B   2-P                -24.581477   -24.597646
C   3-P                -37.768111   -37.785608
N   4-S                -54.511969   -54.527191
O   3-P                -74.983326   -74.999742
F   2-P                -99.648052   -99.661366
Al  2-P               -241.919924  -241.932127
Si  3-P               -288.920587  -288.937115
P   4-S               -340.811112  -340.829566
S   3-P               -397.646028  -397.670345
Cl  2-P               -459.672994  -459.699594
**
          CCSD(noneq) CCSD(T)(noneq) CCSD(noneq)  CCSD(T)(noneq)
            UHF         UHF            ROHF         ROHF
   State  Froz. core   Froz. core    Froz. core   Froz. core
   -----  ----------   ----------    ----------   -----------
H   2-S    -0.4999948   -0.4999948   -0.4999948    -0.4999948
B   2-P   -24.600099   -24.601603
C   3-P   -37.785896   -37.788380
N   4-S   -54.525199   -54.528223
O   3-P   -74.996701   -75.000753
F   2-P   -99.656493   -99.661666
Al  2-P  -241.933208  -241.934526
Si  3-P  -288.936132  -288.939094
P   4-S  -340.825548  -340.830349
S   3-P  -397.665706  -397.671880
Cl  2-P  -459.692978  -459.700770
**
          CISD(noneq)  CISD+Q(noneq) Full CI (noneq)
            ROHF         ROHF          ROHF
   State  Froz. core   Froz. core    Froz. core
   -----  ----------   ----------    ----------
C   3-P
P   4-S
Ar  1-S
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pV6Z-Diffuse.bas
!
! BASIS=aug-cc-pV6Z Diffuse
! Elements                             References --------
!         --------- H    :  K.A. Peterson, D.E. Woon (unpublished) B - O:  A.K.
!  Wilson, T. van Mourik and T.H. Dunning, Jr. (to be published) Cl:
!
Elements supported

H B C N O Cl


Basis Set Library Information on: aug-cc-pV6Z Diffuse

              aug-cc-pV6Z Diffuse Functions
              -----------------------------
Elements                             References
H     : (1s,1p,1d,1f,1g,1h)    K.A. Peterson, D.E. Woon (unpublished)
B - O : (1s,1p,1d,1f,1g,1h,1i)
Cl    : (1s,1p,1d,1f,1g,1h,1i) A.K. Wilson, T. van Mourik and T.H. Dunning, Jr.

                               (to be published)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pV6Z.bas
!
! BASIS=aug-cc-pV6Z
! Elements                             References --------
!         ---------- H:         K.A. Peterson, D.E. Woon and T. H. Dunning, Jr.
! , (to be published). B - Ne:    A. K. Wilson, T. v. Mourik and T. H. Dunning,
!  Jr., J. Mol. Struct.            (THEOCHEM) 388, 339 (1997).
! Elements                             References --------
!         --------- H    :  K.A. Peterson, D.E. Woon (unpublished) B - O:  A.K.
!  Wilson, T. van Mourik and T.H. Dunning, Jr. (to be published) Cl:
!
Elements supported

H B C N O


Basis Set Library Information on: aug-cc-pV6Z

 Diffuse Function Augmented Polarized Valence Sextuple Zeta (aug-cc-pV6Z)
 -----------------------------------------------------------------------
Elements        Contraction                             References
H     : (11s,6p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h]        K.A. Peterson and
                                                           D.E. Woon,
                                                           (unpublished)
B - O : (17s,11p,6d,5f,4g,3h,2i) -> [8s,7p,6d,5f,4g,3h,2i] T. van Mourik and
                                                            T.H. Dunning, Jr.,
Cl    : (22s,15p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i]  T. van Mourik and
                                                            T.H. Dunning, Jr.,
                                                            (to be published)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pVDZ-Diffuse.bas
!
! BASIS=aug-cc-pVDZ Diffuse
!
Elements supported

H B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pVDZ Diffuse

              aug-cc-pVDZ Diffuse Functions
              -----------------------------
Elements                             References
H - He: (1s,1p)      R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison,
                     J. Chem. Phys. 96, 6769 (1992).
                     D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100,
                     2975 (1994).
B - Ne:  (1s,1p,1d)
Al - Cl: (1s,1p,1d)  D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98,
                     1358 (1993).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pVDZ.bas
!
! BASIS=aug-cc-pVDZ
!
H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pVDZ

                      Augmented cc-pVDZ Basis
                      -----------------------
Elements      Contraction                       References
 H    :  (5s,2p)     -> [3s,2p]      T.H. Dunning, Jr. J. Chem. Phys. 90,
                                     1007 (1989).
 He   :  (5s,2p)     -> [3s,2p]      D.E. Woon and T.H. Dunning, Jr.,
                                     J. Chem. Phys. 100, 2975 (1994).
Li - F:  (10s,5p,2d) -> [4s,3p,2d]   T.H. Dunning, Jr. J. Chem. Phys. 90,
                                     1007 (1989).
                                     R.A. Kendall, T.H. Dunning, Jr. and
                                     R.J. Harrison, JCP 96, 6769 (1992).
Na - Cl: (13s,9p,2d) -> [5s,4p,2d]   D.E. Woon and T.H. Dunning, Jr.
                                     J. Chem. Phys. 98, 1358 (1993).
**
The diffuse functions for Li, Be, Na and Mg are from D.E. Woon and T.H.
Dunning (to be published).
Additional core/valence functions which are added to the original cc-pVDZ
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
The extra diffuse nonpolarization functions were optimized in Hartree-Fock
calculations on the lowest state of the anion.  The extra polarization
functions were optimized in SD-CI calculations.
**
                      aug-cc-pVDZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499334    -0.499334    -0.499334     -0.50000
B   2-P   -24.530573   -24.526872                 -24.52906
C   3-P   -37.687763   -37.683130   -37.683071    -37.68862
N   4-S   -54.393183   -54.389871                 -54.40094
O   3-P   -74.796601   -74.790958                 -74.80940
F   2-P   -99.381091                              -99.40935
Ne  1-S  -128.496350  -128.496350  -128.496350   -128.54710
Al  2-P  -241.874158  -241.870520                -241.87671
Si  3-P  -288.850936  -288.847041                -288.85436
P   4-S  -340.709049  -340.709814  -340.468478   -340.71878
S   3-P  -397.498740  -397.494303                -397.50490
Cl  2-P  -459.472781  -459.468478  -459.467951   -459.48207
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S    -0.499334    -0.499334    -0.499334    -0.499334       -0.499334
B   2-P                -24.567643   -24.587082
C   3-P                -37.741465   -37.761997
N   4-S                -54.468174   -54.486013
O   3-P                -74.906966   -74.924665
F   2-P                -99.535699   -99.549804    -99.40935
Ne  1-S               -128.703223  -128.710457
Al  2-P               -241.905157  -241.920480
Si  3-P               -288.897470  -288.916663
P   4-S               -340.772561  -340.791147
S   3-P               -397.588621  -397.609563
Cl  2-P               -459.592150  -459.611512
**
          CCSD(noneq) CCSD(T)(noneq) CCSD(noneq)  CCSD(T)(noneq)
            UHF         UHF            ROHF         ROHF
   State  Froz. core   Froz. core    Froz. core   Froz. core
   -----  ----------   ----------    ----------   -----------
H   2-S    -0.499334    -0.499334    -0.499334    -0.499334
B   2-P   -24.590193   -24.591102
C   3-P   -37.763604   -37.764866   -37.763395   -37.764737
N   4-S   -54.485708   -54.486982                -54.486757
O   3-P   -74.923841   -74.925654   -74.923524   -74.925400
F   2-P   -99.547749   -99.550069
Ne  1-S  -128.706504  -128.709295  -128.706504  -128.709294
Al  2-P  -241.921904  -241.922690
Si  3-P  -288.917017  -288.918305
P   4-S  -340.795143  -340.796697  -340.795064  -340.796629
S   3-P  -397.608560  -397.610557
Cl  2-P  -459.609931  -459.612222
**
          CISD(noneq)  CISD+Q(noneq)
            ROHF         ROHF
   State  Froz. core   Froz. core
   -----  ----------   ----------
C   3-P   -37.762915   -37.767361
O   3-P   -74.921167   -74.926182
P   4-S  -340.794040  -340.799266
Ar  1-S
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pVQZ-Diffuse.bas
!
! BASIS=aug-cc-pVQZ Diffuse
!
Elements supported

H B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pVQZ Diffuse

              aug-cc-pVQZ Diffuse Functions
              -----------------------------
Elements                             References
H - He: (1s,1p,1d,f)       R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison,
                           J. Chem. Phys. 96, 6769 (1992).
                           D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100,

                           2975 (1994).
B - Ne:  (1s,1p,1d,1f,1g)
Al - Cl: (1s,1p,1d,1f,1g)  D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98,
                           1358 (1993).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pVQZ.bas
!
! BASIS=aug-cc-pVQZ
!
Elements supported

H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pVQZ

                      Augmented cc-pVQZ Basis
                      -----------------------
Elements        Contraction                        References
 H     : (7s,4p,3d,2f)      -> [5s,4p,3d,2f]    T.H. Dunning, Jr. J. Chem.
 He    : (7s,4p,3d,2f)      -> [5s,4p,3d,2f]    D.E. Woon and T.H. Dunning, Jr.

                                                J. Chem. Phys. 100, 2975 (1994)

Li - Ne: (13s,7p,4d,3f,2g)  -> [6s,5p,4d,3f,2g] Phys. 90, 1007 (1989).
                                           R.A. Kendall, T.H. Dunning, Jr. and
                                           R.J. Harrison, JCP 96, 6769 (1992).
Na - Ar: (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] D.E. Woon and T.H. Dunning, Jr.

                                                J. Chem. Phys. 98, 1358 (1993).

**
The diffuse functions for Li, Be, Na and Mg are from D.E. Woon and T.H.
Dunning (to be published).
Additional core/valence functions which are added to the original cc-pVQZ
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
The extra diffuse nonpolarization functions were optimized in Hartree-Fock
calculations on the lowest state of the anion.  The extra polarization
functions were optimized in SD-CI calculations.
**
                      aug-cc-pVQZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499948    -0.499948    -0.499948     -0.50000
B   2-P   -24.532984   -24.528975                 -24.52906
C   3-P   -37.693352   -37.688323                 -37.68862
N   4-S   -54.403820   -54.400225                 -54.40094
O   3-P   -74.817625                              -74.80940
F   2-P   -99.414085                              -99.40935
Al  2-P  -241.880425  -241.876489                -241.87671
Si  3-P  -288.858432  -288.854121                -288.85436
P   4-S  -340.718741  -340.718349                -340.71878
S   3-P  -397.512691  -397.506701                -397.50490
Cl  2-P  -459.489180  -459.483292   -459.481453  -459.48207
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S    -0.499948    -0.499948    -0.499948     -0.499948     -0.499948
B   2-P                -24.580229   -24.597013
C   3-P                -37.765872   -37.784120
N   4-S                -54.508441   -54.524499
O   3-P                -74.976709   -74.994255
F   2-P                -99.637976   -99.652601
Al  2-P               -241.918523  -241.931406
Si  3-P               -288.918498  -288.935905
P   4-S               -340.808118  -340.827600
S   3-P               -397.640930  -397.666577
Cl  2-P               -459.665639  -459.693683
**
          CCSD(noneq) CCSD(T)(noneq) CCSD(noneq)  CCSD(T)(noneq)
            UHF         UHF            ROHF         ROHF
   State  Froz. core   Froz. core    Froz. core   Froz. core
   -----  ----------   ----------    ----------   -----------
H   2-S    -0.499948    -0.499948    -0.499948     -0.499948
B   2-P   -24.599481   -24.600948
C   3-P   -37.784472   -37.786875  -37.7840661    -37.786603
N   4-S   -54.522611   -54.525511
O   3-P   -74.991399   -74.995268
F   2-P   -99.647981   -99.652908
Al  2-P  -241.932466  -241.933748
Si  3-P  -288.934931  -288.937790
P   4-S  -340.823670  -340.828267  -340.823075   -340.827793
S   3-P  -397.662131  -397.667984
Cl  2-P  -459.687426  -459.694743
**
          CISD(noneq)  CISD+Q(noneq) Full CI (noneq)
            ROHF         ROHF          ROHF
   State  Froz. core   Froz. core    Froz. core
   -----  ----------   ----------    ----------
C   3-P   -37.783477
P   4-S  -340.821764
Ar  1-S
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pVTZ-Diffuse.bas
!
! BASIS=aug-cc-pVTZ Diffuse
!
Elements supported

H B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pVTZ Diffuse

              aug-cc-pVTZ Diffuse Functions
              -----------------------------
Elements                             References
H - He: (1s,1p,1d)      R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison,
                        J. Chem. Phys. 96, 6769 (1992).
                        D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100,
                        2975 (1994).
B - Ne:  (1s,1p,1d,1f)
Al - Cl: (1s,1p,1d,1f)  D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98,
                        1358 (1993).
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
aug-cc-pVTZ.bas
!
! BASIS=aug-cc-pVTZ
!
Elements supported

H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: aug-cc-pVTZ

                      Augmented cc-pVTZ Basis
                      -----------------------
Elements      Contraction                       References
 H    : (6s,3p,2d)      -> [4s,3p,2d]     T.H. Dunning, Jr. J. Chem. Phys.
                                          90, 1007 (1989).
 He   : (6s,3p,2d)      -> [4s,3p,2d]     D.E. Woon and T.H. Dunning, Jr.,
                                          J. Chem. Phys. 100, 2975 (1994).
Li - F: (11s,6p,3d,2f)  -> [5s,4p,3d,2f]  T.H. Dunning, Jr. J. Chem. Phys.
                                          90, 1007 (1989).
                                          R.A. Kendall, T.H. Dunning, Jr. and
                                          R.J. Harrison, JCP 96, 6769 (1992).
Na - Ar:(16s,10p,3d,2f) -> [6s,5p,3d,2f]  D.E. Woon and T.H. Dunning, Jr.
                                          J. Chem. Phys. 98, 1358 (1993).
**
The diffuse functions for Li, Be, Na and Mg are from D.E. Woon and T.H.
Dunning (to be published).
Additional core/valence functions which are added to the original cc-pVTZ
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
The extra diffuse nonpolarization functions were optimized in Hartree-Fock
calculations on the lowest state of the anion.  The extra polarization
functions were optimized in SD-CI calculations.
**
                      aug-cc-pVTZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499821    -0.499821    -0.499821     -0.50000
B   2-P   -24.532172   -24.528202                 -24.52906
C   3-P   -37.691811   -37.683130                 -37.68862
N   4-S   -54.401162   -54.397610                 -54.40094
O   3-P   -74.812982   -74.806508                 -74.80940
F   2-P   -99.406879   -99.402083                 -99.40935
Al  2-P  -241.879173  -241.870520                -241.87671
Si  3-P  -288.856628  -288.852357                -288.85436
P   4-S  -340.716492  -340.716124                -340.71878
S   3-P  -397.509872  -397.504005                -397.50490
Cl  2-P  -459.485969  -459.480199   -459.478428  -459.48207
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S    -0.499821    -0.499821    -0.499821     -0.499821      -0.499821
B   2-P                -24.576577   -24.594529
C   3-P                -37.759561   -37.779077
N   4-S                -54.498647   -54.515945
O   3-P                -74.959294   -74.977908
F   2-P                -99.612106   -99.627470
Al  2-P               -241.915272  -241.929267
Si  3-P               -288.913275  -288.932077
P   4-S               -340.800759  -340.821709
S   3-P               -397.628326  -397.654823
Cl  2-P               -459.647331  -459.675179
**
          CCSD(noneq) CCSD(T)(noneq) CCSD(noneq)  CCSD(T)(noneq)
            UHF         UHF            ROHF         ROHF
   State  Froz. core   Froz. core    Froz. core   Froz. core
   -----  ----------   ----------    ----------   -----------
H   2-S    -0.499821    -0.499821    -0.499821     -0.499821
B   2-P   -24.597094   -24.598450
C   3-P   -37.779653   -37.781826
N   4-S   -54.514368   -54.516924
O   3-P   -74.975522   -74.978952
F   2-P   -99.623452   -99.627827
Al  2-P  -241.930322  -241.931502
Si  3-P  -288.931281  -288.933833
P   4-S  -340.818221  -340.822213
S   3-P  -397.651160  -397.656142
Cl  2-P  -459.670051  -459.676216
**
          CISD(noneq)  CISD+Q(noneq)
            ROHF         ROHF
   State  Froz. core   Froz. core
   -----  ----------   ----------
C   3-P
P   4-S
Ar  1-S
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pCV5Z.bas
!
! BASIS=cc-pCV5Z
! Elements                             References --------
!         ----------  B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
! and D. E. Woon and          T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995)
! .
!
Elements supported

B C N O F Ne


Basis Set Library Information on: cc-pCV5Z

 Correlation Consistent Polarized Core/Valence Quintuple Zeta (cc-pCV5Z) Basis
 -----------------------------------------------------------------------------
Elements        Contraction                             References
 B - Ne: (18s,12p,7d,5f,3g,1h) -> [10s,9p,7d,5f,3g,1h] D. Woon, K. Peterson
 Al    : (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]  (unpublished)
**
Additional core/valence functions which are added to the original cc-pV5Z
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
**
                        cc-pCV5Z Atomic Energies
**
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499995    -0.499995    -0.499995     -0.50000
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pCVDZ.bas
!
! BASIS=cc-pCVDZ
! Elements                             References --------
!         ----------  H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
!  Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
!           T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
!
Elements supported

B C N O F Ne


Basis Set Library Information on: cc-pCVDZ

 Correlation Consistent Polarized Core/Valence Double Zeta (cc-pCVDZ) Basis
 --------------------------------------------------------------------------
Elements      Contraction                       References
 H     : (4s,1p)     -> [2s,1p]      T.H. Dunning, Jr. J. Chem. Phys. 90, 1007
                                     (1989).
Li - Ne: (10s,5p,1d) -> [4s,3p,1d]   T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
NA     : (13s,9p,2d) -> [5s,4p,2d]   D. Woon and T.H. Dunning, Jr.
                                     (to be published)
**
Additional core/valence functions which are added to the original cc-pVDZ
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pCVQZ.bas
!
! BASIS=cc-pCVQZ
! Elements                             References --------
!         ----------  H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
!  Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and
!           T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995).
!
Elements supported

B C N O F Ne


Basis Set Library Information on: cc-pCVQZ

 Correlation Consistent Polarized Core/Valence Quadruple Zeta (cc-pCVQZ) Basis
 -----------------------------------------------------------------------------
Elements        Contraction                        References
Li - Ne: (15s,9p,5d,3f,1g)  -> [8s,7p,5d,3f,1g] T.H. Dunning, Jr. J. Chem.
                                                Phys. 90, 1007 (1989).
NA     : (22s,15p,6d,4f,2g) -> [9s,8p,6d,4f,2g] D. Woon and T.H. Dunning, Jr.
                                                (to be published)
**
Additional core/valence functions which are added to the original cc-pVQZ
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pCVTZ.bas
!
! BASIS=cc-pCVTZ
! Elements                             References --------
!         ---------- Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)
! and D. E. Woon and          T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995)
! .
!
Elements supported

B C N O F Ne


Basis Set Library Information on: cc-pCVTZ

 Correlation Consistent Polarized Core/Valence Triple Zeta (cc-pCVTZ) Basis
 --------------------------------------------------------------------------
Elements      Contraction                       References
Li - Ne: (12s,7p,3d,1f) -> [6s,5p,3d,1f]   T.H. Dunning, Jr. J. Chem. Phys.
                                           90, 1007 (1989).
NA     : (18s,12p,4d,2f)-> [7s,6p,4d,2f]   D. Woon and T.H. Dunning, Jr.
                                           (to be published)
**
Additional core/valence functions which are added to the original cc-pVTZ
exponents are from D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572
(1995).
**
The correlation consistent core-valence basis sets extend the ideas of the
original cc-pVxZ sets by including extra functions designed for core-core and
core-valence correlation.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pV6Z.bas
!
! BASIS=cc-pV6Z
! Elements                             References --------
!         ---------- H:         K.A. Peterson, D.E. Woon and T. H. Dunning, Jr.
! , (to be published). B - Ne:    A. K. Wilson, T. v. Mourik and T. H. Dunning,
!  Jr., J. Mol. Struct.            (THEOCHEM) 388, 339 (1997).
!
Elements supported

H B C N O F Ne


Basis Set Library Information on: cc-pV6Z

 Correlation Consistent Polarized Valence Sextuple Zeta (cc-pV6Z) Basis
 ----------------------------------------------------------------------
Elements        Contraction                             References
H     : (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]        K.A. Peterson,
                                                           D.E. Woon and
                                                           T.H. Dunning, Jr.,
                                                           J. Chem. Phys. 100,
                                                           7410 (1994).
B - Ne: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] A. Wilson,
                                                            T. van Mourik and
                                                            T.H. Dunning, Jr.,
                                                            J. Mol. Struct.
                                                            (THEOCHEM) 388,
                                                            339 (1997)
Cl    : (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i]  T. van Mourik and
                                                            T.H. Dunning, Jr.,
                                                            (to be published)
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pVDZ-seg-opt.bas
!
! BASIS=cc-pVDZ(seg-opt)
!
Elements supported

H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: cc-pVDZ(seg-opt)

   Correlation Consistent Polarized Valence Double Zeta (cc-pVDZ) Basis
    These basis functions have been converted to segmented contractions
    and transformed to reduce the length of the contractions.
   --------------------------------------------------------------------
Elements      Contraction                       References
 H     : (4s,1p)     -> [2s,1p]      T.H. Dunning, Jr. J. Chem. Phys. 90, 1007
                                     (1989).
 He    : (5s,1p)     -> [2s,1p]      D.E. Woon and T.H. Dunning, Jr. J. Chem.
                                     Phys. 100, 2975 (1994).
Li - Ne: (9s,4p,1d)  -> [3s,2p,1d]   T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
Na - Mg: (12s,8p,1d) -> [4s,3p,1d]   D. Woon and T.H. Dunning, Jr.
                                     (to be published)
Al - Ar: (12s,8p,1d) -> [4s,3p,1d]   D.E. Woon and T.H. Dunning, Jr.
                                     J. Chem. Phys. 98, 1358 (1993).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
The Gaussian elimination algorithm used to reduce the contraction lengths was
described in an article by E.R. Davidson (Chem. Phys. Lett. 260, 514 (1996)).
In practice, the amount of savings will depend upon the calculation being
performed and the application.  For example, an RHF + gradient calculation
with Gaussian 94 on an SGI R10000 CPU with the cc-pVDZ basis set produced the
following:
**
Molecule=C6H6 (benzene)                  CPU (sec)
Original format (as in G94)              126
Breaking apart the individual primitives  84
Current optimized format                  77
Energies differed by ~10**-9 Hartree and gradients differed by ~0.00001 Eh/ao.
**
Molecule=CCl4                            CPU (sec)
Original format (as in G94)              638
Breaking apart the individual primitives 307
Current optimized format                 157
**
**
                      cc-pVDZ(seg-opt) Atomic Energies
                        Please see cc-pVDZ entries.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pVDZ.bas
!
! BASIS=cc-pVDZ
!
Elements supported

H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: cc-pVDZ

   Correlation Consistent Polarized Valence Double Zeta (cc-pVDZ) Basis
   --------------------------------------------------------------------
Elements      Contraction                       References
 H     : (4s,1p)     -> [2s,1p]      T.H. Dunning, Jr. J. Chem. Phys. 90, 1007
                                     (1989).
 He    : (5s,1p)     -> [2s,1p]      D.E. Woon and T.H. Dunning, Jr. J. Chem.
                                     Phys. 100, 2975 (1994).
Li - Ne: (9s,4p,1d)  -> [3s,2p,1d]   T.H. Dunning, Jr. J.C.P. 90, 1007 (1989).
Na - Mg: (12s,8p,1d) -> [4s,3p,1d]   D. Woon and T.H. Dunning, Jr.
                                     (to be published)
Al - Ar: (12s,8p,1d) -> [4s,3p,1d]   D.E. Woon and T.H. Dunning, Jr.
                                     J. Chem. Phys. 98, 1358 (1993).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
                      cc-pVDZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499278    -0.499278    -0.499278     -0.50000
He  1-S    -2.855160    -2.855160    -2.855160     -2.86168
Li  2-S    -7.432420    -7.432420    -7.432420     -7.43273
Be  1-S   -14.572337   -14.572337   -14.572337    -14.57302
B   2-P   -24.529962   -24.526591   -24.526564    -24.52906
C   3-P   -37.686544   -37.682418   -37.682391    -37.68862
N   4-S   -54.391115   -54.388414   -54.388414    -54.40094
O   3-P   -74.792166   -74.787513   -74.786188    -74.80940
F   2-P   -99.375240   -99.371862   -99.371080    -99.40935
Ne  1-S  -128.488776  -128.488776  -128.488776   -128.54710
Na  2-S  -161.853057  -161.853027  -161.853027   -161.85891
Mg  1-S  -199.608297  -199.608297  -199.608297   -199.61463
Al  2-P  -241.873510  -241.870133  -241.870107   -241.87671
Si  3-P  -288.850077  -288.846437  -288.846398   -288.85436
P   4-S  -340.709049  -340.709014  -340.709014   -340.71878
S   3-P  -397.496802  -397.492840  -397.492316   -397.50490
Cl  2-P  -459.471143  -459.467181  -459.466832   -459.48207
Ar  1-S  -526.799865  -526.799865  -526.799865   -526.81751
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(noneq)    QCISD(T)(noneq)

            UHF         UHF            UHF        UHF              UHF
   State  No core      Froz. core   Froz. core   Froz. core      Froz. core
   -----  ----------   ----------   ----------  --------------  --------------
H   2-S    -0.499278    -0.499278    -0.499278    -0.499278       -0.499278
He  1-S    -2.880989    -2.880989    -2.887390    -2.887595       -2.887595
Li  2-S    -7.432613    -7.432420    -7.432420    -7.432420       -7.432420
Be  1-S   -14.598673   -14.597951   -14.612682   -14.616842      -14.616842
B   2-P   -24.567498   -24.566470   -24.585636                   -24.589431
C   3-P   -37.739655   -37.738310   -37.757911   -37.759465      -37.760385
N   4-S   -54.463437   -54.461860   -54.478021                   -54.478501
O   3-P   -74.895884   -74.894132   -74.909441                   -74.909961
F   2-P   -99.517756   -99.515840   -99.527284   -99.526769      -99.527603
Ne  1-S  -128.676343  -128.674299  -128.679051                  -128.678884
Na  2-S  -161.854176  -161.853057  -161.853057                  -161.853057
Mg  1-S  -199.633213  -199.629667  -199.639392  -199.641173     -199.641173
Al  2-P  -241.908409  -241.904080  -241.919213                  -241.921318
Si  3-P  -288.900381  -288.895013  -288.913560  -288.914149     -288.915125
P   4-S  -340.778499  -340.772561  -340.791147                  -340.791334
S   3-P  -397.586580  -397.581525  -397.599794                  -397.600572
Cl  2-P  -459.586610  -459.580942  -459.598341
Ar  1-S  -526.945481  -526.940142  -526.952803
**
          CCSD(noneq) CCSD(T)(noneq) CCSD(noneq)  CCSD(T)(noneq)
            UHF         UHF            ROHF         ROHF
   State  Froz. core   Froz. core    Froz. core   Froz. core
   -----  ----------   ----------    ----------   -----------
H   2-S    -0.499278    -0.499278    -0.499278    -0.499278
He  1-S    -2.887595    -2.887595    -2.887595    -2.887595
Li  2-S    -7.432420    -7.432420    -7.432420    -7.432420
Be  1-S   -14.616842   -14.616843   -14.616842   -14.616843
B   2-P   -24.588605   -24.589408   -24.588501   -24.589378
C   3-P   -37.759451   -37.760377   -37.759305   -37.760287
N   4-S   -54.477874   -54.478502   -54.477702   -54.478335
O   3-P   -74.909200   -74.909950   -74.909026   -74.909805
F   2-P   -99.526690   -99.527574   -99.526597   -99.527502
Ne  1-S  -128.677792  -128.678836  -128.677792  -128.678836
Na  2-S  -161.853057  -161.853057
Mg  1-S  -199.641173  -199.641173  -199.641173  -199.641173
Al  2-P  -241.920585  -241.921269  -241.920421  -241.921225
Si  3-P  -288.914091  -288.915089  -288.913894  -288.915005
P   4-S  -340.790316  -340.791331  -340.790283  -340.791300
S   3-P  -397.599416  -397.600552  -397.599238  -397.600457
Cl  2-P  -459.597739  -459.598893  -459.597581  -459.598820
Ar  1-S  -526.951704  -526.952858  -526.951704  -526.952857
**
          CISD(noneq)  CISD+Q(noneq) Full CI (noneq)
            ROHF         ROHF          ROHF
   State  Froz. core   Froz. core    Froz. core
   -----  ----------   ----------    ----------
H   2-S    -0.499278    -0.499278    -0.499278
He  1-S    -2.887595    -2.887595    -2.887595
Li  2-S    -7.432420    -7.432420    -7.432420
Be  1-S
B   2-P   -24.588442   -24.592930   -24.589985
C   3-P   -37.758881   -37.762641   -37.760914
N   4-S   -54.477046   -54.479767   -54.478551
O   3-P   -74.907164   -74.910745   -74.910060
F   2-P   -99.523576   -99.527849   -99.527730
Ne  1-S
Na  2-S
Mg  1-S  -199.641173
Al  2-P
Si  3-P
P   4-S  -340.789450
S   3-P  -397.596700
Cl  2-P
Ar  1-S
**
MP2, MP4 energies for open shell atoms are based on UHF wavefunctions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pVQZ.bas
!
! BASIS=cc-pVQZ
!
Elements supported

H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: cc-pVQZ

 Correlation Consistent Polarized Valence Quadruple Zeta (cc-pVQZ) Basis
 ----------------------------------------------------------------------
Elements        Contraction                        References
 H     : (6s,3p,2d,1f)      -> [4s,3p,2d,1f]    T.H. Dunning, Jr. J. Chem.
                                                Phys. 90, 1007 (1989).
 He    : (7s,3p,2d,1f)      -> [4s,3p,2d,1f]    D.E. Woon and T.H. Dunning, Jr.

                                                J. Chem. Phys. 100, 2975 (1994)

Li - Ne: (12s,6p,3d,2f,1g)  -> [5s,4p,3d,2f,1g] T.H. Dunning, Jr. J. Chem.
                                                Phys. 90, 1007 (1989).
NA     : (19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] D. Woon and T.H. Dunning, Jr.
Mg     : (16s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] (to be published)
Al - Ar: (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] D.E. Woon and T.H. Dunning, Jr.

                                                J. Chem. Phys. 98, 1358 (1993).

**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
                        cc-pVQZ Atomic Energies
**
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499946    -0.499946    -0.499946     -0.50000
He  1-S    -2.861514    -2.861514    -2.861514     -2.86168
Li  2-S    -7.432695    -7.432695    -7.432695     -7.43273
Be  1-S   -14.572968   -14.572968   -14.572968    -14.57302
B   2-P   -24.532967   -24.528965   -24.528898    -24.52906
C   3-P   -37.693307   -37.688298   -37.688234    -37.68862
N   4-S   -54.403718   -54.400176   -54.400176    -54.40094
O   3-P   -74.817295   -74.808591   -74.807975    -74.80940
F   2-P   -99.413770   -99.408952   -99.406980    -99.40935
Ne  1-S  -128.543470  -128.543470  -128.543470   -128.54710
Na  2-S  -161.858718  -161.858676  -161.858676   -161.85891
Mg  1-S  -199.614232  -199.614232  -199.614233   -199.61463
Al  2-P  -241.880741  -241.876477  -241.876367   -241.87671
Si  3-P  -288.858417  -288.854107  -288.853976   -288.85436
P   4-S  -340.718721  -340.718335  -340.718335   -340.71878
S   3-P  -397.512581  -397.506631  -397.504350   -397.50490
Cl  2-P  -459.489094  -459.483237  -459.481431   -459.48207
Ar  1-S  -526.816780  -526.816780  -526.816780   -526.81751
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(T)(noneq)
            UHF          UHF          UHF           UHF
   State  No core      Froz. core   Froz. core   Froz. core
   -----  ----------   ----------   ----------  --------------
H   2-S    -0.499946    -0.499946    -0.499946     -0.499946
He  1-S
Li  2-S                 -7.432695    -7.432695     -7.432695
Be  1-S                -14.602384   -14.614647
B   2-P
C   3-P   -37.789790   -37.765363   -37.783820
N   4-S
O   3-P                -74.974887   -74.992612
F   2-P   -99.665948   -99.635206   -99.649922
Ne  1-S
Na  2-S               -161.858717  -161.858717
Mg  1-S               -199.638552  -199.646189
Al  2-P               -241.919784
Si  3-P  -288.960443  -288.918147  -288.935737
P   4-S               -340.807586  -340.827274
S   3-P  -397.697985  -397.639860  -397.665742
Cl  2-P               -459.663974  -459.692271
Ar  1-S
**
          CCSD(noneq) CCSD(T)(noneq  CCSD(noneq)  CCSD(T)(noneq)
            UHF          UHF          ROHF         ROHF
   State  Froz. core   Froz. core    Froz. core   Froz. core
   -----  ----------   -----------   ----------   -----------
H   2-S    -0.499946    -0.499946    -0.499946    -0.499946
He  1-S
Li  2-S    -7.432695    -7.432695    -7.432695    -7.432695
Be  1-S   -14.618951   -14.618951   -14.618951   -14.618951
B   2-P   -24.599384   -24.600836   -24.599155   -24.600747
C   3-P   -37.784181   -37.786540   -37.783781   -37.786272
N   4-S   -54.522014   -54.524824   -54.521483   -54.524376
O   3-P   -74.989878   -74.993566   -74.989358   -74.993163
F   2-P   -99.645626   -99.650258   -99.645519   -99.650202
Ne  1-S
Na  2-S  -161.858717  -161.858717
Mg  1-S  -199.648153  -199.648153
Al  2-P                            -241.932098  -241.933580
Si  3-P                            -288.934247  -288.937310
P   4-S                            -340.822798  -340.827447
S   3-P  -397.661374  -397.667115  -397.660594  -397.666657
Cl  2-P                            -459.685609  -459.692999
**
          CISD(noneq)  CISD+Q(noneq) Full CI (noneq)
            ROHF         ROHF          ROHF
   State  Froz. core   Froz. core    Froz. core
   -----  ----------   -----------   ----------
H   2-S    -0.499810    -0.499810    -0.499810
He  1-S
Li  2-S    -7.432695
Be  1-S   -14.618951
B   2-P
C   3-P   -37.783196   -37.788336
N   4-S
O   3-P   -74.985922
F   2-P   -99.641741
Ne  1-S
P   4-S  -340.821493  -340.828182
S   3-P  -397.655884
**
MP2 and MP4 energies for open shell atoms are based on UHF wavefunctions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pVTZ.bas
!
! BASIS=cc-pVTZ
!
Elements supported

H He B C N O F Ne Al Si P S Cl Ar


Basis Set Library Information on: cc-pVTZ

   Correlation Consistent Polarized Valence Triple Zeta (cc-pVTZ) Basis
   --------------------------------------------------------------------
Elements      Contraction                       References
H      : (5s,2p,1d)     -> [3s,2p,1d]      T.H. Dunning, Jr. J. Chem. Phys.
                                           90, 1007 (1989).
He     : (6s,2p,1d)     -> [3s,2p,1d]      D.E. Woon and T.H. Dunning, Jr.,
                                           J. Chem. Phys. 100, 2975 (1994).
Li - Ne: (10s,5p,2d,1f) -> [4s,3p,2d,1f]   T.H. Dunning, Jr. J. Chem. Phys.
                                           90, 1007 (1989).
NA     : (16s,10p,2d,1f)-> [5s,4p,2d,1f]   D. Woon and T.H. Dunning, Jr.
Mg     : (15s,10p,2d,1f)-> [5s,4p,2d,1f]   (to be published)
Al - Ar: (15s,9p,2d,1f) -> [5s,4p,2d,1f]   D.E. Woon and T.H. Dunning, Jr.,
                                           J. Chem. Phys. 98, 1358 (1993).
**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
**
                      cc-pVTZ Atomic Energies
                                                    ROHF
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)
   -----  ----------  -----------   -----------   ---------
H   2-S    -0.499810    -0.499810    -0.499810     -0.50000
He  1-S    -2.861153    -2.861153    -2.861153     -2.86168
Li  2-S    -7.432679    -7.432679    -7.432679     -7.43273
Be  1-S   -14.572873   -14.572873   -14.572873    -14.57302
B   2-P   -24.532068   -24.528147   -24.528098    -24.52906
C   3-P   -37.691569   -37.686708   -37.686662    -37.68862
N   4-S   -54.400686   -54.397359   -54.397359    -54.40094
O   3-P   -74.811757   -74.805644   -74.803078    -74.80940
F   2-P   -99.405525   -99.400935   -99.399194    -99.40935
Ne  1-S  -128.531862  -128.531862  -128.531862   -128.54710
Na  2-S  -161.858036  -161.857996  -161.857995   -161.85891
Mg  1-S  -199.613347  -199.613347  -199.613347   -199.61463
Al  2-P  -241.879045  -241.875131  -241.875030   -241.87671
Si  3-P  -288.856427  -288.852151  -288.852036   -288.85436
P   4-S  -340.716306  -340.715984  -340.715984   -340.71878
S   3-P  -397.509268  -397.503612  -397.501584   -397.50490
Cl  2-P  -459.485433  -459.479836  -459.478249   -459.48207
Ar  1-S  -526.813134  -526.813134  -526.813134   -526.81751
**
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(T)(noneq)
            UHF          UHF          UHF           UHF
   State  No core      Froz. core   Froz. core   Froz. core
   -----  ----------   ----------   ----------  --------------
H   2-S    -0.499810    -0.499810    -0.499810     -0.499810
He  1-S
Li  2-S    -7.432679    -7.432679    -7.432679     -7.432679
Be  1-S   -14.606434   -14.601045   -14.614173
B   2-P   -24.583389   -24.576149   -24.594235    -24.598135
C   3-P   -37.767240   -37.758488   -37.778112    -37.780781
N   4-S   -54.506811   -54.496617   -54.513882    -54.514718
O   3-P   -74.965972   -74.954902   -74.973102
F   2-P   -99.617374   -99.605360   -99.619987    -99.620436
Ne  1-S
Na  2-S               -161.858036  -161.858036
Mg  1-S               -199.636872  -199.645187
Al  2-P  -241.977151  -241.914896  -241.928991
Si  3-P  -288.965962  -288.912503  -288.931389
P   4-S  -340.838975  -340.799577  -340.820544   -340.821015
S   3-P  -397.658854  -397.625802  -397.652118
Cl  2-P  -459.675714  -459.643362  -459.670838
Ar  1-S
**
          CCSD(noneq) CCSD(T)(noneq  CCSD(noneq)  CCSD(T)(noneq)
            UHF          UHF          ROHF         ROHF
   State  Froz. core   Froz. core    Froz. core   Froz. core
   -----  ----------   -----------   ----------   -----------
H   2-S    -0.499810    -0.499810    -0.499810    -0.499810
He  1-S
Li  2-S    -7.432679    -7.432679    -7.432679    -7.432679
Be  1-S   -14.618427   -14.618427   -14.618427   -14.618427
B   2-P   -24.596786   -24.598101   -24.596578   -24.598021
C   3-P   -37.778726   -37.780762   -37.778369   -37.780521
N   4-S   -54.512431   -54.514707   -54.511959   -54.514303
O   3-P   -74.971050   -74.973962   -74.970616   -74.973621
F   2-P   -99.616770   -99.620361   -99.616531   -99.620176
Ne  1-S
Na  2-S  -161.858036  -161.858036
Mg  1-S  -199.647077  -199.647077
Al  2-P                            -241.929765  -241.931100
Si  3-P                            -288.930164  -288.932819
P   4-S  -340.817237  -340.821020  -340.816702  -340.820578
S   3-P  -397.648741  -397.653349  -397.648098  -397.652978
Cl  2-P                            -459.665830  -459.671574
**
          CISD(noneq)  CISD+Q(noneq) Full CI (noneq)
            ROHF         ROHF          ROHF
   State  Froz. core   Froz. core    Froz. core
   -----  ----------   -----------   ----------
H   2-S    -0.499810    -0.499810    -0.499810
He  1-S
Li  2-S    -7.432679
Be  1-S
B   2-P   -24.596499   -24.601628
C   3-P   -37.777811   -37.782733
N   4-S
O   3-P   -74.967694
F   2-P   -99.611846   -99.619191
Ne  1-S
Na  2-S
Mg  1-S  -199.647077
Al  2-P
Si  3-P
P   4-S  -340.815462  -340.821868
S   3-P  -397.643775
Cl  2-P
**
MP2, MP4 energies for open shell atoms are based on UHF wavefunctions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
pV6Z.bas
!
! BASIS=pV6Z
!
Elements supported

H C N O


Basis Set Library Information on: pV6Z

 Polarized Valence Sextuple Zeta (pV6Z-like) Basis
 -------------------------------------------------
Elements        Contraction                             References
 H: (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]        K.A. Peterson, D.E.
                                                       Woon and T.H. Dunning,
                                                       Jr., J. Chem. Phys. 100,

                                                       7410 (1994).
 C: (16s,11p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] A.D. Pradhan, H.
                                                       Partridge and C.W.
                                                       Bauschlicher, Jr.,
                                                       J. Chem. Phys. 101,
                                                       3857 (1994).
 N: (16s,11p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] C. W. Bauschlicher, Jr.
                                                       and H. Partridge,
                                                       J. Chem. Phys. 100,
                                                       4329 (1994).
 O: (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] T.H. Dunning, Jr.
                                                       (unpublished)
**
Note: an error was discovered in the carbon basis set published in J. Chem.
Phys. 101, (1994).  That error has been corrected in this version of the basis.

This collection of basis sets was designed to mimic and extend the correlation
consistent sets.  These sets were created before the official cc-pV6Z sets were

developed.
**
The oxygen basis was constructed of (s,p,d,f,g) exponents optimized by T. H.
Dunning along with h and i exponents extrapolated from other data by D. Feller.

**
The basic idea behind the correlation consistent basis sets is that functions
which contribute approximately the same amount of correlation energy should
be grouped together when considering what mixture of s,p,d,.. etc basis
functions to use.  For hydrogen the polarization exponents were determined by
optimizing them at the SD-CI level for molecular hydrogen in its ground
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-
Fock calculations on the ground state.  The polarization exponents were
optimized at the SD-CI level.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-311g-2df2dp
!
! BASIS=6-311G(2df,2pd)
! Elements                             References --------                     
!         ---------- H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. P
! hys. 80, 3265 (1984)                                                         
!
Elements supported

H He Li Be B C N O F Ne K Ca
 
Basis Set Library Information on: 6-311G(2df,2pd)            

      6-311G(2df,2pd) Valence Triple Zeta + Polarization                       
      ---------------------------------------------------                      
Elements      Contraction                       Reference                      
      H: (5s,2p,1d)     -> [3s,2p,1d]    R. Krishnan, J.S. Binkley, R. Seeger  
     He: (5s,2p,1d)     -> [3s,2p,1d]    and J.A. Pople, J.C.P. 72, 650 (1980).
                                                                               
Li - Ne: (11s,5p,2d,1f) -> [4s,3p,2d,1f]                                       
K  - Ca: (14s,11p,5d,1f)-> [8s,7p,3d,1f] J-P. Blaudeau, M. P. McGrath, L.A.    
                                         Curtiss and L. Radom, J. Chem. Phys.  
                                         107, 5016 (1997).                     
**                                                                             
This basis contains three sets of polarization functions on every atom.        
Note: This basis set uses 5-component d functions.
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
cc-pV5Z
!
! BASIS=cc-pV5Z
!
Elements supported

H He Li Be B C N O F Ne Al Si P S Cl Ar 

Basis Set Library Information on: cc-pV5Z                    

 Correlation Consistent Polarized Valence Quintuple Zeta (cc-pV5Z) Basis       
 ----------------------------------------------------------------------        
Elements        Contraction                             References             
 H     : (8s,4p,3d,2f,1g)      -> [5s,4p,3d,2f,1g]     T.H. Dunning, Jr.       
 He    : (8s,4p,3d,2f,1g)      -> [5s,4p,3d,2f,1g]     D.E. Woon and T.H.      
                                                       Dunning, Jr., J.C.P.    
                                                       100, 2975 (1994).       
 Li    : (14s,7p,4d,3f,2g,1h)  -> [6s,5p,4d,3f,2g,1h]  Unofficial set from     
                                                       D. Feller.              
 B - Ne: (14s,8p,4d,3f,2g,1h)  -> [6s,5p,4d,3f,2g,1h]  D. Woon, K. Peterson    
       : (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]  Unofficial set from DF  
 Mg    : (20s,14p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]  D. Woon and T.H. Dunning
                                                                               
 Al- Ar: (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]  (unpublished)           
**                                                                             
The lithium and sodium sets are unofficial sets designed to loosely match      
the original cc-pVDZ, cc-pVTZ and cc-pVQZ Na sets.                             
**                                                                             
The basic idea behind the correlation consistent basis sets is that functions  
which contribute approximately the same amount of correlation energy should    
be grouped together when considering what mixture of s,p,d,.. etc basis        
functions to use.  For hydrogen the polarization exponents were determined by  
optimizing them at the SD-CI level for molecular hydrogen in its ground        
state.  The (s,p) exponents for B - Ne were optimized in atomic Hartree-       
Fock calculations on the ground state.  The polarization exponents were        
optimized at the SD-CI level.                                                  
**                                                                             
                        cc-pV5Z Atomic Energies                                
**                                                                             
   State  UHF (noneq) ROHF (noneq)  ROHF(equiv)   HF Limit (equiv)             
   -----  ----------  -----------   -----------   ---------                    
H   2-S    -0.499995    -0.499995    -0.499995     -0.50000                    
He  1-S                                            -2.86168                    
Li  2-S    -7.432722    -7.432722    -7.432722     -7.43273                    
Be  1-S   -14.573012   -14.573012   -14.573012    -14.57302                    
B   2-P   -24.533124   -24.529109                 -24.52906                    
C   3-P   -37.693677   -37.688642   -37.688571    -37.68862                    
N   4-S                -54.400852                 -54.40094                    
O   3-P   -74.818781   -74.812231                 -74.80940                    
F   2-P   -99.416046   -99.411171                 -99.40935                    
Ne  1-S                                          -128.54710                    
Na  2-S  -161.858717                             -161.85891                    
Mg  1-S  -199.614605               -199.614605   -199.61463                    
Al  2-P               -241.876777                -241.87671                    
Si  3-P               -288.854439                -288.85436                    
P   4-S               -340.718677  -340.718677   -340.71878                    
S   3-P  -397.513160  -397.507108                -397.50490                    
Cl  2-P  -459.488781  -459.483779                -459.48207                    
Ar  1-S                                          -526.81751                    
**                                                                             
          MP2(noneq)   MP2(noneq)   MP4(noneq)  QCISD(T)(noneq)                
            UHF          UHF          UHF           UHF                        
   State  No core      Froz. core   Froz. core   Froz. core                    
   -----  ----------   ----------   ----------  --------------                 
H   2-S    -0.499995    -0.499995    -0.499995     -0.499995                   
He  1-S                                                                        
Li  2-S                 -7.432722    -7.432722     -7.432722                   
Be  1-S                -14.602898   -14.614753                                 
B   2-P                -24.581325   -24.597608                                 
C   3-P   -37.797519   -37.767826   -37.785484                                 
N   4-S                                                                        
O   3-P                -74.982456   -74.999117                                 
F   2-P                -99.646728   -99.660313                                 
Ne  1-S                                                                        
Na  2-S               -161.858717  -161.858717    -161.858717                  
Mg  1-S               -199.639284  -199.646608                                 
Al  2-P                                                                        
Si  3-P                                                                        
P   4-S                                                                        
S   3-P  -397.816757  -397.645266  -397.669863                                 
Cl  2-P               -459.670561  -459.697567                                 
Ar  1-S                                                                        
**                                                                             
          CCSD(noneq) CCSD(T)(noneq  CCSD(noneq)  CCSD(T)(noneq)               
            UHF          UHF          ROHF         ROHF                        
   State  Froz. core   Froz. core    Froz. core   Froz. core                   
   -----  ----------   -----------   ----------   -----------                  
H   2-S    -0.499995    -0.499995    -0.499995    -0.499995                    
He  1-S                                                                        
Li  2-S    -7.432722    -7.432722    -7.432722    -7.432722                    
Be  1-S   -14.619078   -14.619078   -14.619078   -14.619078                    
B   2-P   -24.600054   -24.601552   -24.599820   -24.601462                    
C   3-P   -37.785770   -37.788237   -37.785359   -37.787961                    
N   4-S                             -54.524404   -54.527481                    
O   3-P                             -74.995569   -74.999678                    
F   2-P   -99.655563   -99.660628   -99.655243   -99.660382                    
Ne  1-S                                                                        
Mg  1-S  -199.648590  -199.648590                                              
Al  2-P                            -241.932846  -241.934377                    
Si  3-P                            -288.935455  -288.938641                    
P   4-S                            -340.824709  -340.829594                    
S   3-P  -397.665268  -397.671369  -397.664430  -397.670868                    
Cl  2-P                            -459.691669  -459.699611                    
**                                                                             
          CISD(noneq)  CISD+Q(noneq) Full CI (noneq)                           
            ROHF         ROHF          ROHF                                    
   State  Froz. core   Froz. core    Froz. core                                
   -----  ----------   -----------   ----------                                
H   2-S    -0.499810    -0.499810    -0.499810                                 
He  1-S                                                                        
Li  2-S    -7.432722                                                           
Be  1-S   -14.619078   -14.619078                                              
B   2-P                                                                        
C   3-P   -37.784767   -37.789953                                              
N   4-S                                                                        
O   3-P   -74.992004   -74.992224                                              
F   2-P   -99.650434                                                           
Ne  1-S                                                                        
Mg  1-S  -199.648590                                                           
P   4-S  -340.823383  -340.830166                                              
S   3-P  -397.659600 
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\             
6-31g-Blaudeau

6-31G-Blaudeau
Elements supported

K Ca 

Basis Set Library Information on: 6-31G-Blaudeau             

                           6-31G-Blaudeau Split Valence Basis                  
                           ----------------------------------                  
Elements      Contraction                       References                     
K  - Ca: (14s,9p,3d) -> [5s,3p,1d] J-P. Blaudeau, M. P. McGrath, L.A. Curtiss  
                                   and L. Radom, J. Chem. Phys. 107, 5016      
                                   (1997).                              
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
6-31g-d-Blaudeau

6-31G*-Blaudeau
Basis Set Library Information on: 6-31G*-Blaudeau            

                           6-31G*-Blaudeau Split Valence Basis                 
                           -----------------------------------                 
Elements      Contraction                       References                     
K  - Ca: (14s,9p,4d) -> [5s,3p,2d] J-P. Blaudeau, M. P. McGrath, L.A. Curtiss  
                                   and L. Radom, J. Chem. Phys. 107, 5016      
                                   (1997).                                 
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Stuttgart-RLC-ECP
!
! BASIS=Stuttgart RLC ECP
!
Elements supported

Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am
Cm Bk Cf Es Fm Md No Lr 

Basis Set Library Information on: Stuttgart RLC ECP          

           Stuttgart Relativistic, Large Core ECP Basis Set                    
           ------------------------------------------------                    
                     Stuttgart                                                 
          Core         Name     Primitives        Contractions                 
Li - Be:  2[He]       ECP2SDF  (4s,4p)          -> [2s,2p]                     
 B - N :  2           ECP2MWB  (4s,4p)          -> [2s,2p]                     
 O - F :  2           ECP2MWB  (4s,5p)          -> [2s,3p]                     
Ne     :  2           ECP2MWB  (7s,7p,3d,1f)    -> [4s,4p,3d,1f]               
Na - Mg: 10[Ne]       ECP10SDF (4s,4p)          -> [2s,2p]                     
Al - P : 10           ECP10MWB (4s,4p)          -> [2s,2p]                     
 S - Cl: 10           ECP10MWB (4s,5p)          -> [2s,3p]                     
Ar     : 10           ECP10MWB (6s,6p,3d,1f)    -> [4s,4p,3d,1f]               
 K - Ca: 18[Ar]       ECP18SDF (4s,4p)          -> [2s,2p]                     
Zn     : 28[Ar+3d]    ECP28MWB (4s,2p)          -> [3s,2p]                     
Ga - As: 28           ECP28MWB (4s,2p)          -> [3s,2p]                     
Se - Br: 28           ECP28MWB (4s,5p)          -> [2s,3p]                     
Kr     : 28           ECP28MWB (6s,6p,3d,1f)    -> [4s,4p,3d,1f]               
Rb - Sr: 36[Kr]       ECP36SDF (4s,4p)          -> [2s,2p]                     
In - Sb: 46[Kr+4d]    ECP46MWB (4s,4p)          -> [2s,2p]                     
Te - I : 46           ECP46MWB (4s,5p)          -> [2s,3p]                     
Xe     : 46           ECP46MWB (6s,6p,3d,1f)    -> [4s,4p,3d,1f]               
Cs - Ba: 54[Xe]       ECP54SDF (4s,4p)          -> [2s,2p]                     
Hg - Rn: 78[Xe+4f+5d] ECP78MWB (4s,4p,1d)       -> [2s,2p,1d]                  
Ac - Lr: 78           ECP78MWB (8s,8p,6d,5f,2g) -> [5s,5p,4d,3f,2g]            
**                                                                             
Li - Be: P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem. Phys. Lett.
                                                                               
Na       89, 418 (1982).                                                       
B  - Ne: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80,  
         1431 (1993).                                                          
Mg     : P. Fuentealba, L. v. Szentpaly, H. Preuss, H. Stoll, J. Phys. B 18,   
         1287 (1985).                                                          
Al     : G. Igel-Mann, H. Stoll, H. Preuss, Mol. Phys. 65, 1321 (1988).        
Hg - Rn: W. Kuechle, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 74, 1245 (1991). 
Ac - Lr: W. Kuechle, to be published                                           
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Stuttgart-RSC-ECP
!
! BASIS=Stuttgart RSC ECP
!
Elements supported

K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt
Au Hg Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf 

Basis Set Library Information on: Stuttgart RSC ECP          

           Stuttgart Relativistic, Small Core ECP Basis Set                    
           ------------------------------------------------                    
!                       Stuttgart                                              
!            Core         Name     Primitives        Contractions              
!   K     : 10[Ne]       ECP10MWB (7s,6p)          -> [5s,4p]                  
!  Ca     : 10           ECP10MWB (6s,6p,5d)       -> [4s,4p,2d]               
!  Sc - Zn: 10           ECP10MDF (8s,7p,6d,1f)    -> [6s,5p,3d,1f]            
!  Rb     : 28[Ar+3d]    ECP28MWB (7s,6p)          -> [5s,4p]                  
!  Sr     : 28           ECP28MWB (6s,6p,5d)       -> [4s,4p,2d]               
!  Y  - Cd: 28           ECP28MHF (8s,7p,6d)       -> [6s,5p,3d]               
!  Cs     : 46[Kr+4d]    ECP46MWB (7s,6p)          -> [5s,4p]                  
!  Ba     : 46           ECP46MWB (6s,6p,5d,1f)    -> [3s,3p,2d,1f]            
!  Ce - Ho: 28[Ar+3d]    ECP28MWB (12s,11p,9d,8f)  -> [5s,5p,4d,3f]            
!  Er - Yb: 28           ECP28MWB (12s,10p,8d,8f)  -> [5s,5p,4d,3f]            
!  Hf - Hg: 60[Kr+4df]   ECP60MWB (8s,7p,6d)       -> [6s,5p,3d]               
!  Ac - Lr: 60           ECP60MWB (12s,11p,10d,8f) -> [8s,7p,6d,4f]            
!  Rf - Ha: 92[Xe+4f+5d] ECP92MWB (8s,7p,6d,2f,1g) -> [6s,5p,4d,2f,1g]         
**                                                                             
K      : A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 80,  
         1431 (1993).                                                          
Ca     : M. Kaupp, P. v. R. Schleyer, H. Stoll, H. Preuss, J. Chem. Phys. 94,  
         1360 (1991).                                                          
Rf - Ha:  M. Dolg, H. Stoll, H. Preuss, R.M. Pitzer, J. Phys. Chem. 97, 5852   
          (1993).                                                              
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
Ahlrichs-Coulomb-Fit
!
! BASIS=Ahlrichs Coulomb Fitting
!
Elements supported

H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt(not provided) Au Hg Tl Pb Bi Po At 
Basis Set Library Information on: Ahlrichs Coulomb Fitting   

         Ahlrichs DFT Coulomb Fitting Basis Sets                               
          ---------------------------------------                              
     Contractions                                                              
H:  (4s2p1d)     -> [3s2p1d]      {211/11/1}          K. Eichkorn, O. Treutler,
                                                                               
He: (4s2p)       -> [2s2p]        {31/11}             H. Ohm, M. Haser,        
                                                      R. Ahlrichs, Chem. Phys. 
Li: (9s2p2d1f)   -> [7s2p2d1f]    {3111111/11/11/1}   Lett. 240, 283 (1995)    
Be: (9s2p2d1f)   -> [7s2p2d1f]    {3111111/11/11/1}   K. Eichkorn, F. Weigend, 
B:  (9s3p3d1f)   -> [7s3p3d1f]    {3111111/111/111/1} O. Treutler, R. Ahlrichs,
                                                                               
C:  (9s3p3d1f)   -> [7s3p3d1f]    {3111111/111/111/1} Theor. Chim. Acc. 97,    
N:  (9s3p3d1f)   -> [7s3p3d1f]    {3111111/111/111/1} 119 (1997)               
O:  (9s3p3d1f)   -> [7s3p3d1f]    {3111111/111/111/1}                          
F:  (9s3p4d1f)   -> [7s3p4d1f]    {3111111/111/1111/1}                         
Ne: (8s3p3d1f)   -> [6s3p3d1f]    {311111/111/111/1}                           
**                                                                             
Na: (12s4p4d1f)   / [5s2p2d1f]    {81111/31/31/1}                              
Mg: (12s2p2d1f)   / [5s2p2d1f]    {81111/31/31/1}                              
Al: (12s4p5d1f)   / [5s3p2d1f]    {81111/211/41/1}                             
Si: (12s6p5d1f1g) / [5s3p2d1f1g]  {81111/411/41/1/1}                           
P:  (12s6p5d1f1g) / [5s3p2d1f1g]  {81111/411/41/1/1}                           
S:  (12s6p5d1f1g) / [5s3p2d1f1g]  {81111/411/41/1/1}                           
Cl: (12s6p5d1f1g) / [5s3p2d1f1g]  {81111/411/41/1/1}                           
Ar: (12s6p5d1f)   / [5s3p2d1f]    {81111/411/41/1}                             
**                                                                             
K:  (16s4p4d1f)   / [6s2p2d1f]    {10 21111/31/31/1}                           
Ca: (16s4p4d1f)   / [6s2p2d1f]    {10 21111/31/31/1}                           
Sc: (16s4p4d3f4g) / [6s4p3d3f2g]  {10 21111/1111/211/111/31}                   
Ti: (16s4p4d3f4g) / [6s4p2d3f2g]  {10 21111/1111/31/111/31}                    
V:  (16s4p4d3f4g) / [6s4p2d3f2g]  {10 21111/1111/31/111/31}                    
Cr: (16s4p4d3f4g) / [6s4p2d3f2g]  {10 21111/1111/31/111/31}                    
Mn: (16s4p4d3f4g) / [6s4p2d3f2g]  {10 21111/1111/31/111/31}                    
Fe: (16s4p4d3f4g) / [6s4p2d3f2g]  {10 21111/1111/31/111/31}                    
Co: (16s4p4d3f4g) / [6s4p3d3f2g]  {10 21111/1111/211/111/31}                   
Ni: (17s4p4d3f4g) / [7s4p2d3f2g]  {10 211111/1111/31/111/31}                   
Cu: (17s4p4d3f4g) / [7s4p2d3f2g]  {10 211111/1111/31/111/31}                   
Zn: (17s4p4d3f4g) / [7s4p2d3f2g]  {10 211111/1111/31/111/31}                   
Ga: (16s4p4d1f)   / [6s4p2d1f]    {10 21111/1111/31/1}                         
Ge: (16s4p5d1f1g) / [6s4p2d1f1g]  {10 21111/1111/41/1/1}                       
As: (16s4p5d1f1g) / [6s4p2d1f1g]  {10 21111/1111/41/1/1}                       
Se: (16s4p5d1f1g) / [6s4p2d1f1g]  {10 21111/1111/41/1/1}                       
Br: (16s4p5d1f1g) / [6s4p2d1f1g]  {10 21111/1111/41/1/1}                       
Kr: (17s4p5d1f1g) / [7s4p2d1f1g]  {10 211111/1111/41/1/1}                      
**                                                                             
Rb: (8s4p4d)      / [5s2p2d]      {41111/31/31}                                
Sr: (9s3p3d2f1g)  / [6s3p3d2f1g]  {411111/111/111/11/1}                        
Y:  (8s4p4d3f4g)  / [6s4p2d3f2g]  {311111/1111/31/111/31}                      
Zr: (10s4p4d3f4g) / [6s4p2d3f2g]  {511111/1111/31/111/31}                      
Nb: (8s4p4d3f4g)  / [6s4p3d3f2g]  {311111/1111/211/111/31}                     
Mo: (8s4p4d3f4g)  / [7s4p3d3f2g]  {311111/1111/211/111/31}                     
Tc: (8s4p4d3f4g)  / [6s4p3d3f2g]  {3 11111/1111/211/111/31}                    
Ru: (9s4p4d3f4g)  / [7s4p3d3f2g]  {3111111/1111/211/111/31}                    
Rh: (9s4p4d3f4g)  / [7s4p4d3f2g]  {3111111/1111/1111/111/31}                   
Pd: (9s4p4d3f4g)  / [7s4p2d3f2g]  {3111111/1111/31/111/31}                     
Ag: (9s4p4d3f4g)  / [7s4p3d3f2g]  {3111111/1111/211/111/31}                    
Cd: (9s4p4d3f4g)  / [7s4p2d3f2g]  {3111111/1111/31/111/31}                     
In: (5s3p3d1f1g)  / [3s3p2d1f1g]  {311/111/21/1/1}                             
Sn: (5s3p3d1f1g)  / [4s3p3d1f1g]  {2111/111/111/1/1}                           
Sb: (5s3p3d1f1g)  / [4s3p3d1f1g]  {2111/111/111/1/1}                           
Te: (5s3p3d1f1g)  / [4s3p3d1f1g]  {2111/111/111/1/1}                           
I:  (5s3p3d1f1g)  / [3s3p2d1f1g]  {311/111/21/1/1}                             
Xe: (8s3p3d1f1g)  / [5s3p2d1f1g]  {41111/111/21/1/1}                           
**                                                                             
Cs: (9s4p4d)      / [5s2p2d]      {51111/31/31}                                
Ba: (9s3p3d2f1g)  / [6s3p3d2f1g]  {411111/111/111/11/1}                        
Hf: (9s4p4d3f4g)  / [7s4p4d3f2g]  {3111111/1111/1111/111/31}                   
Ta: (8s4p4d3f4g)  / [6s4p3d3f2g]  {311111/1111/211/111/31}                     
W:  (9s4p4d3f4g)  / [7s4p3d3f2g]  {3111111/1111/211/111/31}                    
Re: (9s4p4d3f4g)  / [7s4p3d3f2g]  {3111111/1111/211/111/31}                    
Os: (9s4p4d3f4g)  / [7s4p3d3f2g]  {3111111/1111/211/111/31}                    
Ir: (9s4p4d3f4g)  / [7s4p3d3f2g]  {3111111/1111/211/111/31}                    
Pt: (10s4p5d3f4g) / [8s4p4d3f2g]  {31111111/1111/2111/111/31}                  
Au: (9s4p4d3f4g)  / [8s4p3d3f2g]  {21111111/1111/211/111/31                    
Hg: (12s4p3d2f2g) / [7s4p3d2f2g]  {6111111/1111/111/11/11}                     
Tl: (5s3p3d1f1g)  / [3s3p2d1f1g]  {311/111/21/1/1}                             
Pb: (5s3p3d1f1g)  / [4s3p2d1f1g]  {2111/111/21/1/1}                            
Bi: (5s3p3d1f1g)  / [4s3p3d1f1g]  {2111/111/111/1/1}                           
Po: (5s3p3d1f1g)  / [4s3p2d1f1g]  {2111/111/21/1/1}                            
At: (5s3p3d1f1g)  / [3s3p2d1f1g]  {311/111/21/1/1}                             
**                                                                             
-s and d functions are optimized for the atoms                                 
-p,f,g functions have been determined with the formula                         
                eta(i+1) = eta(i)*beta*{1+gamma(i/(n+1))**2},                  
 beta,gamma,eta0 are taken of the result of the optimization of BH,AlH,GaH:    
**                                                                             
 p-set:  eta0=s(AO)+p(AO)/0.865,beta=2.4,gamma=0.7 (also for trans. metals)    
[d-set:  eta0=2*p(AO)/0.78,beta=3.15,gamma=0.91 --> only for comparison]       
 f-set:  eta0=2*d(AO)/1.095 (if 1f auxfunct.)                                  
         for transition metals the 3 f functions have been determined with     
         eta0=2*d(AO),beta=2.5,gamma=0.64,                                     
         taken from optimization of MnO3F                                      
 g-set:  where possible determined by optimization of the atoms;               
         else eta0=2*d(AO)                                                     
         for Mn g's have been taken without modification from the optimized    
         3/1g set of Fe                                                        
-d functions have been determined by optimization of atoms where possible;     
 for group V elements they have been determined by interpolation               
**                                                                             
-contraction coefficients for p (and d) functions have mostly been determined  
 for the hydrides                                                              
**                                                                             
-numbers of functions used:                                                    
 main group elements:   1.period  3/1/1/1/1/1s,3p,3d,1f                        
                        2.period  8/1/1/1/1s,4/1/1p,4/1d,1f,1g (As:4p)         
 transition metals:       10/2/1/1/1/1/(1/)s,4p,2/1/1d,3f,3/1g        
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