Gaussian

Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest.

Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.

Access is restricted. Complete the PSC Gaussian User Agreement to obtain access.

Sample scripts for Gaussian use are available in directory /opt/packages/examples/gaussian on Bridges and on Bridges-2.

Documentation

From Gaussian, Inc.:

Usage on Bridges-2

To see what versions of Gaussian are available and if there is more than one, which is the default, along with some help, type

module spider gaussian

To use Gaussian, include a command like this in your batch script or interactive session to load the Gaussian module: (note ‘module load’ is case-sensitive):

module load gaussian

Usage on Bridges

To see what versions of Gaussian are available type

module avail gaussian

To see what other modules are needed, what commands are available and how to get additional help type

module help gaussian

To use Gaussian, include the following line in your job script:

module load gaussian

Be sure you also load any other modules that may be needed, as listed by the module help gaussian command.

Recommended version

The recommended version of Gaussian is the latest one, Gaussian 16, Rev. A.03.  It takes full advantage of Bridges hardware and is available by default by typing

 module load gaussian

Known issues

G16 A.03

There are no known issues with G16 A.03 at this time. If you encounter issues please contact PSC or Gaussian Inc. for advice.

G09 Rev E.01

There is a known issue with G09 Rev. E.01 AVX-Enabled Intel Linux binaries only. Note that other binaries are not impacted.

The problem arises with Z-matrix geometry optimizations where some of the Z-matrix variables are Cartesian coordinates. Note that this is not a recommended or conventional way to perform geometry optimizations in production.  There is almost always a better way to carry out such calculations.

If you encounter this issue please contact PSC or Gaussian Inc. for advice.

You can also switch to version D, by typing

module load gaussian/D.01

Example jobs

An example job script and instructions are in directory /opt/packages/examples/gaussian on Bridges and on Bridges-2.