Parallel Quantum Solutions
since 1997
SUPPORT
by phone: (CST)
M-F 9:30am - 5:00pm
1-877-759-2777 or
1-479-521-5118.
by email:
general/customer service
sales@pqs-chem.com
technical support
tech@pqs-chem.com
Software
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.
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| SQM ver 2.0 |
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| PQSMol ver 2.0 |
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** The trial versions are free to download and do not require a license. They are somewhat limited in functionality. See below.
Large Cluster Installations
Custom parallel versions of PQS ab initio are available for easy installation (RPM) on HPC clusters using fast network interconnects, such as Infiniband. Currently we support several versions of MPI including QLogic, TopSpin, OpenMPI, MVAPICH. We are constantly working to port the program to other MPI implementations. Please contact us at tech@pqs-chem.com to request a custom 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.
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| PQSMol ver 1.2 & PQS ver 3.3 |
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MacOS
Available in TAR (TARball) format for Intel Mac. For installation instructions please refer to the README file.
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| PQSMol ver 2.0-3 |
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** The trial versions are free to download and do not require a license. They are somewhat limited in functionality. See below.
We are working continuously on expanding the capabilities of our software and will provide free updates for two years to all purchasers of our QuantumCubeTM systems.
Note: The trial version of PQSMol does not allow the user to save molecules or to launch jobs. Please refer to the PQS manual (page 135) for instructions on how to run PQS jobs from the command line. Calculations are limited to no more than 25 atoms and 100 basis functions.
Third Party Software
PQS can supply other third-party software packages preinstalled on our QuantumStationTM. 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 NVCOSMOtherm -- an add on package for realistic solvation [based on COSMO] from COSMOlogic.
Jaguar -- a pseudo-spectral ab initio package from Schrödinger, LLC
Gaussian 09 -- 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.