Contents


Deprecated: please see new documentation site.



Introduction

"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. This article introduces several of its new and enhanced features. "

Version and availability

Gaussian is a commercial software so users from an institution which has a Gaussian license can use Gaussian on the LONI system deployed at that institution. Gaussian 03 is available on Eric to LSU users, on Oliver to ULL users, on Louie to Tulane users and Painter to LaTech users. LSU has TCP Linda license thus LSU users can run Gaussian using Linda (distributed memory mode) on Eric. Tulane, LaTech and ULL does not have TCP Linda licenses for Intel x86_64 architecture thus Louie, Painter and Oliver didn't have Linda installed. That means, users can only use Gaussian 03 in sequential mode (single-processor) or shared memory mode (up to 4 processors) on Louie, Painter and Oliver.

Usage

First, you need to set up your environment by adding "+gaussian-03" to your ~/.soft file and resoft.

If you want to run Gaussian in shared memory mode, add the following line at the top of your input file:

   %NProcShared=<number of processors>

If you want to run Gaussian in distributed memory mode (available on Eric ONLY), add the following line at the top of your input file:

   %NProcLinda=<number of processors>

Or, on Eric you can combine the two like this (assume you want to run it on 2 nodes with 8 processors):

   %NProcLinda=2
   %NProcShared=4

To submit a Gaussian job, you need a PBS submission script like the one below (you need to edit it if you want to use this sample):

 #!/bin/tcsh
 #PBS -A your_allocation
 # specify the allocation. Change it to your allocation
 #PBS -q checkpt
 # the queue to be used. 
 #PBS -l nodes=1:ppn=4
 # Number of nodes and processors
 #PBS -l walltime=1:00:00
 # requested Wall-clock time.
 #PBS -o g03_output
 # name of the standard out file to be "output-file".
 #PBS -j oe
 # standard error output merge to the standard output file.
 #PBS -N g03test
 # name of the job (that will appear on executing the qstat command).
 #
 set NPROCS=`wc -l $PBS_NODEFILE |gawk '//{print $1}'`
 setenv GAUSS_SCRDIR /scratch/$USER
 set NODELIST = ( -vv -nodelist '"' `cat $PBS_NODEFILE` '"' -mp 4)
 setenv GAUSS_LFLAGS " $NODELIST "
 # cd to the directory with Your input file
 cd ~lyan1/g03test
 #  
 # Change this line to reflect your input file and output file
 g03 < test.inp  > g03job.out
 # On Linux clusters at LSU, you can use g03l to run your Gaussian job using Linda like:
 # g03l < test.inp  > g03job.out

Then, submit your job:

 qsub g03.pbs

References

For common Gaussian problems please see, https://docs.loni.org/wiki/Gaussian_Common_Problems

The Gaussian Manual is available on line.


Users may direct questions to sys-help@loni.org.

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