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
module load gaussian
then run Gaussian:
g09 < input-file > output_file
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.
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:
#$ -pe smp 4 #$ -l h_vmem=2G
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
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.
Here is an example job running on 4 cores.
#!/bin/sh #$ -cwd #$ -j y #$ -pe smp 4 #$ -l h_rt=4:0:0 #$ -l h_vmem=2G module load gaussian g09 < input-file > output_file