Gaussian is an electronic structure program, starting from the fundamental laws of quantum mechanics, Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments.

Gaussian is available as a module on Apocrita.


To run the latest installed version of Gaussian, simply load the gaussian module:

module load gaussian

then run Gaussian:

g09 < input-file > output_file

Gaussian Licensing

QMUL have a cluster licence for Gaussian installed on Apocrita, this licence only allows use by QMUL employees.


QMUL have a licence for GaussView as well, requests for this must go via the IT Services Helpdesk.

Segmentation Violations

If you Gaussian returns a Segmentation Violation then you need to give it more memory. Memory for Gaussian is specified in two places, the job script and the .com file:

Job script:

#$ -pe smp 4
#$ -l h_vmem=2G

.com file:


The %mem request must be 1-4G less than the h_vmem request

Gaussian uses about 1-4GB already so the memory stated in the .com file must be less than the SGE request.

If your jobs run out of memory try setting %mem to a lower value.

It's important to note that whilst the job script h_vmem is multiplied by number of cores, the .com file is not and the full value must be specified.

Example Jobs

Serial Job

Here is an example job running on 4 cores.

#$ -cwd
#$ -j y
#$ -pe smp 4
#$ -l h_rt=4:0:0
#$ -l h_vmem=2G

module load gaussian

g09 < input-file > output_file