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Gaussian 09

Gaussian 09 provides state-of-the-art capabilities for electronic structure modelling. GaussView is the graphical interface used with Gaussian.

Usage

Gaussian 09 Revision D.01 and GaussView 5.0.8, the GUI for Gaussian 09, can be activated using the module file:

module load apps/gaussian_09/d.01/pgi-17.5

The GaussView executable is gv. gv can be launched from an interactive session with X Window support (e.g. an interactive qsh session). The Gaussian 09 command line executuable is g09.

Important note: Access to Gaussian 09 on ShARC is available to all users from the Department of Chemistry by default (i.e. user IDs beginning with ch); other users wishing to access Gaussian 09 will need to contact research-it@sheffield.ac.uk to request access (i.e. to be added to unix group gaussian09).

Gaussian 09 utilities

The Gaussian 09 utilities can be accessed by loading the Gaussian 09 module file (see above). The utilities are executed by typing their name, e.g., formchk and cubegen. The full list of utilities is described at http://gaussian.com/utils.

Batch jobs

Users are encouraged to write their own batch submission scripts. The following is an example batch submission script, my_job.sh, to run g09 and which is submitted to the queue by typing qsub my_job.sh.

#!/bin/bash
#$ -cwd
#$ -l h_rt=00:30:00
#$ -l rmem=2G
#$ -pe smp 2

module load apps/gaussian_09/d.01/pgi-17.5

export GAUSS_SCRDIR=$TMPDIR

g09 my_input.gjf

The script requests 2 cores using the shared memory parallel environment smp with a runtime of 30 mins and 2GB of real memory per core. The Gaussian 09 input file is my_input.gjf.

Please note: The above script specifies that the scratch directory for Gaussian 09, GAUSS_SCRDIR, is set to $TMPDIR on a compute node.

Installation notes

Gaussian 09 Revision D.01 and GaussView 5.0.8 were installed using the install_gaussian_09.sh script; the module file is pgi-17.5. The Gaussian 09 code was compiled with PGI 17.5 and GCC 4.8.5.

The Gaussian 09 installation was tested by running a batch job using the following text (including a blank line at the end) in an input file and the my_job.sh batch script, above.

%chk=h2o.chk
%nproc=2
%mem=2GB
#n hf/6-31G(d,p) opt freq

H2O

0 1
O
H 1 r1
H 1 r2 2 a1

r1 1.0
r2 1.0
a1 105.0