We estimate that well over 80% of CPU cycles spent in ab initio 
computations
are used in optimizing geometries at the SCF or DFT levels, and in computing
molecular properties, such as vibrational frequencies and NMR chemical shifts.
Such calculations are extremely well suited for parallel implementation.
Shifting them to an inexpensive and fast parallel machine can free up expensive
workstations for more demanding calculations. PQS software, preinstalled on
our QuantumCubeTM computers, is particularly efficient for
MP2 single-point energies, SCF and DFT geometry optimization, vibrational frequencies and
NMR chemical shifts. For a detailed description of our current software see
capabilities

    

    
Linux

    

      
Available in two formats: RPM (Redhat Package Manager) and TAR (TARball).  For installation instructions
please refer to the README file.

      

      
   
      
      
      Product
      		
      
      Architecture
      		
      Documentation
   
      
   
      
      
      32-bit 
      generic
      		
      
      32-bit**
      large cache
      		
      
      64-bit 
      		
   
      
   
      
      PQS
      ver 3.3
      		
      serial
       
           
		
           
		
       
           
		
           
		
       
           
		
           
		
       
           
              
      
           
		      		
   
      
   
      
      parallel*
      
         PVM 3.4.5      		
       
           
		
           
		
       
           
		
           
		
       
           
		
           
		
       
           
              
      
           
		      		
   
      
   
      
      parallel* *****
      
         MPICH1 1.2.7p1      		
       
           
		
           
		
       
           
		
           
		
       
           
		
           
		
       
           
              
      
           
		      		
   
      
   
      
      parallel* *****
      
         MPICH2 1.0.3      		
       
           
		
           
		
       
           
		
           
		
       
           
		
           
		
       
           
              
      
           
		      		
   
      
   
      
      Trial ****
       
      
           
		
           
              
      
              		
       
          
      ***
      		
       
          
      ***
      		
       
      
           
              
      
           
              
      
            		
   
      

   
      
      SQM ver 1.0

       
        
		
        
		
       
          
      ***
      		
       
          
      ***
      		
       
      
           
              
      
            		
   
      
   
      
      PQSMol
      ver 1.2
      		
      Full
       
      
           
              
           
               
      
            		
       
          
      ***
      		
       
      
           
              
           
               
      
            		
       
      
          
             
      
            		
   
      
   
      
      Trial ****
       
      
           
               
       
            		
       
          
      ***
      		
       
          
      ***
      		
       
      
           
              
      
            		
   
      

      

* The serial package is required.  It contains the base directories data files needed in the parallel version. 
      
** Requires at least 1 MB of cpu cache (to check your machine issue command: "cat /proc/cpuinfo |grep cache").
       
*** The 32-bit generic files are compatible with all architectures.
      
**** The trial versions are free to download and do not require registration.  They are somewhat limited in functionality.
      
***** This parallel version of PQS has not been tested as rigorously
as the PVM version.  
      
      

    

    
Windows

    

      
Available in MSI (MicroSoft Installer) format.  For installation instructions please refer to the README file.  PQS and PQSMol are 
bundled into a single package.

      

      
   
      
      
      Product
      		
       
      Documentation
   
      
   
      
      PQSMol ver 1.2
 &
      PQS ver 3.3
      		
       
        
                
       
      
          
             
      
        
              
      
           		
   
      
   
      
      SQM ver 1.0
      		
       
        
		
       
      
           
              
      
            		
   
      

      

    

    
MacOS

    

      
Available in TAR (TARball) format for Intel Mac only (PowerPC version not yet available).  For installation instructions please refer to the README file. 

      


      
   
      
      
      Product
      		
      
      i386
      		
      Documentation
   
      
   
      
      PQS
      ver 3.3
      		
      serial
       
           
		
      
           
              
      
           
		      		
   
      
   
      
      parallel*
      
         PVM 3.4.5      		
       
           
		
       
           
              
      
           
		      		
   
      
   
      
      parallel* *****
      
         MPICH1 1.2.7p1      		
       
           
		
      
           
              
      
           
		      		
   
      
   
      
      parallel* *****
      
         MPICH2 1.0.3      		
       
           
		
       
           
              
      
           
		      		
   
      
   
      
      Trial ****
       
      
           
              
      
              		
       
      
           
              
      
           
              
      
            		
   
      
   
      
      SQM ver 1.0

       
        
		
       
      
           
              
      
            		
   
      
   
      
      PQSMol ver 1.2

       Coming soon.
       
      
          
             
      
           		
   
      

      

* The serial package is required.  It contains the base directories data files needed in the parallel version. 
      
**** The trial versions are free to download and do not require registration.  They are somewhat limited in functionality.
      
***** This parallel version of PQS has not been tested as rigorously
as the PVM version.  
      




      

      

      

      
We are working continuously on expanding the capabilities of our software and
will provide free updates for two years to all purchasers of our QuantumStationTM.

      

      

      

      
Third Party Software

      
PQS can supply other third-party software packages preinstalled on our
QuantumStation. These packages can be purchased directly from us at the
manufacturers regular retail price.

      
Currently the following packages can be supplied (click on the package name to go directly to the vendor web site):

      
ADF -- a density functional package from Scientific Computing and Modelling NV

      
COSMOtherm -- an add on package for realistic solvation [based on COSMO] from COSMOlogic.

      
Jaguar -- a pseudo-spectral ab initio package from Schrödinger, LLC

      
Gaussian 03 -- a general ab initio package with a wide range of functionality from Gaussian, Inc.

      
MolPro -- an ab initio package for high-end computations (e.g., multi-reference CI, CCSD(T), BD)

      
Q-Chem -- a general ab initio package with a wide range of functionality from Q-Chem, Inc.

      
PCModel -- a graphical modeling package including model builder and display from Serena Software.

      
Spartan -- a graphical modeling package including model builder and display from Wavefunction, Inc.

      

      


      


      

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      Tuesday, 01-Apr-08 11:39:51 PDT