Gaussian

Overview

Gaussian is a connected series of programs for performing semi-empirical and ab initio molecular orbital calculations.

The latest version, Gaussian 03 is available on all systems.

Restrictions on Use

There are no restrictions on the use of the executable software for most CSAR users, however you will need to contact the helpdesk in order to be added to the access control list for the code. Any users of the CSAR service from for-profit organisations may be subject to further licence conditions, or may have to arrange a licence with the suppliers in order to use the software.

Set Up Procedure

Once you have been added to the access control list you will need to perform the following steps to run G03.

1. First, you must set the environment variable g03root to the path of the G03 installation, which is /usr/local/apps/supported/gaussian/G03.
   E.g. for csh: setenv g03root /usr/local/apps/supported/gaussian/G03
2. Then you must source the G03 setup file.
   For csh etc: source $g03root/g03/bsd/g03.login
   For bash/ksh etc: . $g03root/g03/bsd/g03.profile
3. Finally, you may need to set other environment variables such as (using csh syntax):
   setenv GAUSS_SCRDIR ${SANTMP}
setenv OMP_NUM_THREADS 1
setenv SCSL_SERIALIZE blas2
setenv _DSM_OFF OFF
setenv MPC_GANG OFF


Running the Code

Gaussian is launched like a serial code, and controls its own parallelism via the %NPROCS variable in the input file. For example to run the Gaussian 03 code with up to 4 processors you would set the number of processors to 4 in the options to the bsub command and then add the following to your batch script (in addition to the setup instructions above):

Further Information

Futher information is available

• On the gaussian web site.