Gaussian 09 provides state-of-the-art capabilities for electronic structure modelling. GaussView is the graphical interface used with Gaussian.
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 can be launched from an interactive session with X Window support (e.g. an interactive
The Gaussian 09 command line executuable is
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
other users wishing to access Gaussian 09 will need to contact
firstname.lastname@example.org to request access (i.e. to be added to unix group
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.,
cubegen. The full list of utilities is described at http://gaussian.com/utils.
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
#!/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
Please note: The above script specifies that the scratch directory for Gaussian 09,
GAUSS_SCRDIR, is set to
$TMPDIR on a compute node.
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