Gaussian

Gaussian Status

Gaussian 16 is installed on the HPC and can be loaded with module load gaussian.

Gaussian Overview

From Gaussian16 Home:

Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modelling.

Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modelling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

Gaussian Program Quick List

The main binary for Gaussian is g16.

Note

Gaussian is expecting a C Shell and all of the scripts are .csh so we’ve made some adjustments to the module so it automatically sets the g16root and GAUSS_SCRDIR variables and sources the environment script to allow .csh to work under bash automatically as the module is loaded.

If you previously used the following commands on the old cluster you can probably remove them (although you’ll want to test first):

g16root="<dir>"
GAUSS_SCRDIR="<scr-dir>"
export g16root GAUSS_SCRDIR
. $g16root/g16/bsd/g16.profile