Gaussian

General Information

Short Description: Gaussian is computational chemistry software.

Category: Computational Chemistry

Installation Information

Version: g03, g03 E.01, and g09     Version Date:  2003, 2008, 2009

Technical support:  Please contact Research Services at researchservices@bc.edu

Terms of Use:  

License Information

Number of Licenses:  Linux (AMD) site license.

Type of License:  Site License

Installed Sites: Linux Cluster, Chemistry Department systems

Installed Platforms: Linux

Vendor/Developer:  Gaussian, Inc.

Vendor Website: www.gaussian.com  

Citation: For information on the required citation see: www.gaussian.com/citation_g03.htm.

Usage Information

To use first load the gaussian module by typing:

    module load gaussian

 or to use the E.01 version

    module load gaussian/e01

or to use g09

    module load gaussian/g09

You can either use gaussian_submit to submit jobs to the queues or create your own scriptfile.

   Gaussian_submit

To submit  gaussian jobs using gaussian_submit, type:

    gaussian_submit  file.com

You can add options to gaussian_submit (the defaults are 1 GB of memory, and 24 hours of wall-clock time on 1 processor).  The  available options are:

        -M  KB
        -W hh:mm
        -n   number-of-processors

The above -n option is required if you request more than 1 processor.  It will request all processors be on one node, the only parallel form of gaussian on our cluster.   You also need to add something like: 

    %NProcShared=4

to your gaussian input file to tell gaussian the number of processors to use (in this example 4 processors).   

Script File

To submit gaussian jobs to the queues create a script file.  In this example, we will use a script file named g03.pbs.  Then type:

qsub  g03.pbs

The example of g03.pbs below requests one processor, 6 B of memory, and asks for 120 hours.  It uses test001.com as input to gaussian.

#!/bin/tcsh
#PBS -l mem=6mb,nodes=1:ppn=1,walltime=120:00:00
setenv GAUSS_SCRDIR /scratch/$USER

if (-e $GAUSS_SCRDIR ) then
     echo ""
else
     mkdir $GAUSS_SCRDIR
endif

module load gaussian
cd directory-that-contains-gaussian-input-file
g03 test001.com

Documentation

 For information about gaussian, see: www.gaussian.com/g_ur/g03mantop.htm