gaussian

Gaussian provides state-of-the-art capabilities for electronic structure modeling. (Summary from the program web page.)

The official web page: http://gaussian.com

Notes:

The package supports sequential as well as parallel execution (see manual for details). The best way of gaussian job execution is via Infinity autodetection.

Job submission as a single CPU job

$ psubmit normal test_me.com          # gaussian job execution on 1 CPU

Job submission as a parallel job

$ psubmit normal test_me.com 8        # gaussian job execution on 8 CPUs

The input file must have .com or .gjf extension. The psubmit command will automaticaly create a wrapper script and update/add the memory specification (%mem) in the input file (95% from memory specified by the mem resource token) and number of processors (%NProcShared) according to requested amount of CPUs.

Alternativelly, the input file can be adapted with the psanitize command.

Example job script:

#!/usr/bin/env infinity-env

# activate module
module add gaussian:09.E1

# update input file
psanitize input.com

# run calculation
g09 input