Gaussian Guide

From Storrs HPC Wiki
Revision as of 21:21, 16 October 2015 by Pan14001 (talk | contribs) (Remove inconsistent user prompt.)
Jump to: navigation, search
Gaussian electronic structure modeling
Author Gaussian Inc
Source Proprietary Closed Source
Category Quantum Chemistry
Help User guide

From Wikipedia:

Gaussian is a computer program for computational chemistry initially released in 1970 by John Pople and his research group at Carnegie-Mellon University. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc.

Extra Step before Use

Due to the way Gaussian is built by the Gaussian Inc company, you must contact us to add you to the gaus09.D.01 Linux group to have permission to run the program. You can check whether you are in the group by running the groups command. You should see your Net ID and gaus09.D.01 listed.

Loading the Gaussian module

Best practise is to specify the module with the version number for programs to run consistently. To see the versions of modules on the cluster, use the module avail command:

module avail gaussian

Now we can load the latest available LAMMPS module, which at the time of writing is 28Jun14:

module load gaussian/09.D.01

One can avoid loading the module at each log in, by using module initadd:

module initadd gaussian/09.D.01