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Linux
** 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 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
MacOS
** The trial versions are free to download and do not require a license. They are somewhat limited in functionality. See below. 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. 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.
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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