GAUSSIAN

Gaussian 03 is the latest in the Gaussian series of electronic structure programs. Gaussian 03 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest.

Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.

Gaussian 03, Revision C.01 and Gaussian 09, A.02 are currently supported at PSC. Gaussian 98 is no longer supported.

Access is restricted. Complete and return the PSC Gaussian User Agreement (.pdf) to obtain access.

Installed on pople, salk and warhol.

Usage

Gaussian 09, Revision A.02 is available on pople.

Gaussian 03, Revision C.01 is available on pople, salk and warhol.

Gaussian creates checkpoint files while it is running, which can be quite large and can exceed the $HOME directory quota. To avoid this, it is best to run Gaussian from your $SCRATCH directory so that the checkpoint files are created there. $SCRATCH is only temporary storage, so files that need to be kept long-term should be moved to the archiver. Copying checkpoint files to $HOME automatically in the job script may exceed the quota on $HOME. Review the usage policies for:

To run Gaussian:

  • Insert the following lines in your .login file:

    setenv g03root /usr/local/packages
source $g03root/g03/bsd/g03.login
    or, to use Gaussian 09: 
    setenv g09root /usr/local/packages
source $g09root/g09/bsd/g09.login
  • The first line in your Gaussian input file should be: 
    %nproc = x
    where x is the number of processors to use. Choose the value that gives your program the best performance.

  • Override the (small) amount of memory allocated by default by requesting memory equal to 2*nprocs -1 GB in the input file. For example: 
    %nproc=4
%mem=7gb
  • Invoke Gaussian with: 
    g03 < inputfile >& outputfile
    or 
    g09 < inputfile >& outputfile

Performance

Please check the section on efficiency considerations in the Gaussian 03 Online Manual for ways to improve your particular job's performance.

Example jobs

See some example jobs.