The ShARC HPC cluster was decommissioned on the 30th of November 2023 at 17:00. It is no longer possible for users to access that cluster.


Gaussian is a general purpose computational chemistry software package initially released in 1970. It utilizes fundamental laws of quantum mechanics to predict energies, molecular structures, spectroscopic data (NMR, IR, UV) and much more advanced calculations. It provides state-of-the-art capabilities for electronic structure modeling.


Gaussian versions can be activated loading one of the module files listed below:

module load apps/gaussian_09/e.01/std
module load apps/gaussian_16/c.01/haswell


Access to Gaussian 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 will need to contact to request access (i.e. to be added to unix group gaussian09 or Gaussian).

Gaussian utilities

The Gaussian utilities can be accessed by loading the Gaussian 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


The Gaussian 09 command line executuable is g09. The Gaussian 16 command line executuable is g16.

Batch jobs

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

#$ -cwd
#$ -l h_rt=00:30:00
#$ -l rmem=2G
#$ -pe smp 2

module load apps/gaussian_09/e.01/std


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, should be set to $TMPDIR / the highest performance storage on a compute node.


Gaussian should scale well with increasing core counts with near linear proportional scaling up to 16 cores and diminishing returns at higher core counts.

Installation notes

Gaussian 09 Revision E.01 and 16 Revision C.01 were installed manually (from the terminal) using appropriately modified commands from the script. Vendor specified versions of PGI have been selected to maximise solver stability.

Module logic and separated chemistry department specific directories have been created to facilitate multiple group access to binaries correctly as filesystem ACLs are unavailable/undesirable and nested groups unduly affect cluster performance.

Gaussian 09

The Gaussian 09 code was compiled with PGI 12.5 and has no architecutral optimisations that can be utilized. The make.log file can be found in the $g09root/g09/.

The module file was manually created and can be downloaded: here.

Gaussian 16

The Gaussian 16 code was compiled with PGI 18.10. and has architectural optimisations turned on for Haswell processors. The make.log file can be found in the $g16root/g16/.

The module file was manually created and can be downloaded: here.


The Gaussian 09/16 installations were tested by running a batch job using the following text (including a blank line at the end) in an input file and the batch script, above.

#n hf/6-31G(d,p) opt freq


0 1
H 1 r1
H 1 r2 2 a1

r1 1.0
r2 1.0
a1 105.0