by H. Wang

As of May 2003, Gaussian 03 is available on sweetgum. There are many new features in Gaussian 03. Please check out this url for details: http://www.gaussian.com/g_brochures/g03_new.htm Meanwhile, Gaussian 98 continues to be available as well.

To run a Gaussian03 job on sweetgum, add these two lines to .cshrc file on your sweetgum account:

setenv g03root /usr/local/appl
source /usr/local/appl/g03/bsd/g03.login


Then, use this command or create your own PBS script:

g03sub [-t time] [-m memory] [-n ncpus] job

A sample of PBS script:

#PBS -S /bin/csh
#PBS -l cput=55:05:00
#PBS -l mem=4000MB
cd your-work-directory
g03 your-job


If you use the g03sub script, your Gaussian output will be put in a .out file in your current directory, and your PBS output will be put in a .log file in your current directory. The exact filename is a function of your inputfile name.

More information on using PBS.
More information on Computational Chemistry at MCSR.

If you have any questions about running computational chemistry jobs at MCSR, email assist@mcsr.olemiss.edu.