Gaussian

Gaussian is the most popular general purpose electronic structure program. Its latest version, g09, can perform density functional theory, Hartree-Fock, Möller-Plesset, coupled-cluster, and configuration interaction calculations among others. Geometry optimizations, vibrational frequencies, magnetic properties, and solution modeling are available. It performs well as black-box software on closed-shell ground state systems.

Availability & Restrictions

Gaussian is available to all users that sign a software license agreement, found here, and return the signed form to OSC via fax.

The following versions of Gaussian are available on OSC systems:

Version Glenn Oakley
g03d01 X*  
g03e01 X*  
g09a01 X  
g09b01 X          X
g09c01 X

X

g09d01          X           X

 

* Users are highly encouraged to switch to the g09 version as g03 is no longer supported by Gaussian and has significant limitations on Glenn.

Usage

Set-up

To initalize your environement for use of Gaussian 09, run the following command on Glenn:

module load g09

On Oakley, the command is

module load gaussian

To see other available versions, run the following command:

module avail

Using Gaussian

To execute Gaussian, simply run the Gaussian binary with the input file on the command line:

g09 < input.com

When the input file is redirected as above ( < ), the output will be standard output; in this form the output can be seen via 'qpeek jobid' when the job is running in a batch queue.  Alternatively, Gaussian can be invoked without file redirection:

g09 input.com

in which case the output file will be named 'input.log'; in this form the output cannot be seen via 'qpeek jobid' when the job is running in a batch queue.

Batch Usage

Sample batch scripts and Gaussian input files are available here:

/nfs/10/srb/workshops/compchem/gaussian/

This simple batch script demonstrates the important points:

#PBS -N GaussianJob
#PBS -l nodes=1:ppn=1

# PBS_O_WORKDIR refers to the directory from which the job was submitted.
cd $PBS_O_WORKDIR
cp input.com $TMPDIR
# Use TMPDIR for best performance.
cd $TMPDIR

module load g09
g09 < input.com
cp -p input.log *.chk $PBS_O_WORKDIR

Note: OSC does not have a functional 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 clusters.

Further Reading

 

Supercomputer: 
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