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.
Gaussian is available to all users that sign a software license agreement, found here. Return the signed form to OSC by email, mail, or fax for access.
The following versions of Gaussian are available on OSC systems:
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:
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:
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.
Sample batch scripts and Gaussian input files are available here:
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.