Gaussian

An application that provides state-of-the-art capabilities for electronic structure modeling

Introduction

Gaussian is a powerful computational chemistry program designed primarily for electronic structure modeling.

Using Gaussian on RCC Resources

Note: You must be a member of the Gaussian group to run Gaussian. To request access, please send send us a support request.

Gaussian is available in two flavors: AMD and Intel. If you attempt to run the AMD flavor on Intel processors, you will likely encounter segmentation faults. In order to avoid this, use the following syntax to load Gaussian into your path:

module load gaussian09

Once you have loaded this module, you will be able to run g09 from the shell.

Do not hard-code the path to Gaussian in your scripts (for example, by setting g09root to /panfs/storage.local/opt and then source $g09root/g09/bsd/g09.profile). If you do this, you will likely encounter segmentation faults.

Notes

If you still use the g09.profile, you will see this error:

"Error. Use module load gaussian09 to get g09 in your path"

If you wish to use the old gaussian03, you will need to use the old method of source /usr/local/profile.d/gaussian.sh (or /usr/local/profile.d/gaussian.csh).