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Gaussian

Introduction

Gaussian is a software package for numerical chemistry. In order to use Gaussian, one must load the corresponding module e.g.:

module add gaussian/g16_A03

Usage

Normally must one write a job script and send this with srun to the resource manager.  However, for Gaussian there is a wrapper script, subg16, which automatically both generates the actual job script and submits it.  The script can be run in the following way, for example:

subg16 -p main MyMolecule.com

Further help

Information about further options can be obtained by running:

subg16 -h