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Gaussian 03

Introduction

Gaussian 03 is a connected system of programs for performing semiempirical, ab initio, and density functional molecular orbital (MO) calculations.

Version

Version 03 C02 is currently available at OSC.

Availability

Gaussian 03 is on the HP Itanium-2, the IBM Opteron Cluster, the Altix, the BALE Cluster and the Intel P4 Linux Cluster.

Usage

As of March 30, 2007, all users must sign one or more new authorization agreements to use Gaussian 03
(even if a previous form was signed). They are available at Academic Agreement Forms.

To execute:

module load g03
g03 <arguments>

Note: unlike as was the case for g98, g03 is not wrapped with an OSC shell script. Instead, the module command sets some environment variables including PATH which puts the g03 command set in the users path. If TMPDIR is set, the variable GAUSS_SCRDIR will be set to $TMPDIR. Please inspect your environment to see other variables which are set.

Documentation

Gaussian documentation may be ordered directly from Gaussian at http://www.gaussian.com.

Notes

OSC does not have the distributed parallel version (LINDA) of Gaussian. Parallelism of Gaussian at OSC is only via shared memory. Consequently, do Not request more than one node for Gaussian jobs on OSC's non-Altix Clusters.

Citations

See http://www.gaussian.com/citation.htm for the primary citation.

Use of NBO capabilities (link 607) should be cited separately as: NBO Version 3.1, E.D. Glendening, A.E. Reed, J.E. Carpenter, and
F. Weinhold.