Gaussian: Software for electronic structure modeling

Contents

  1. Overview of package
  2. Overview of package
    1. General usage
  3. Availability of package by cluster

Overview of package

General information about package
Package: Gaussian
Description: Software for electronic structure modeling
For more information: http://www.gaussian.com/g_prod/g09b.htm
Categories:
License: SiteLicense (CMNS Funded)

General usage information

Gaussian 09 is a version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 09's models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).

This module will add the various gaussian commands (g09, etc) to your path. You may need to create the scratch directory for Gaussian, e.g. issue the command: mkdir \$GAUSS_SCRDIR

NOTE: For sundry technical reasons, in order to use Gaussian on the HPC clusters you will need to be added to a gaussian-users Unix group or you get permission denied errors. Just send a note to hpcc-help@umd.edu and you will be added to the group.

Available versions of the package Gaussian, by cluster

This section lists the available versions of the package Gaussianon the different clusters.

Available versions of Gaussian on the Deepthought2 cluster (RHEL8)

Available versions of Gaussian on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
09 gaussian/09 sandybridge Y