Gaussian

Gaussian is a commercial, general-purpose computational chemistry software package.

Gaussian on Euler¶

On Euler the following versions are available via modules:

Gaussian versions are provided only if a license is available in the IT shop of ETH. Currently, Gaussian 09 Rev. D.01 is available, but not Gaussian 16.

Version	Module load command
09 Rev. D.01 (PGI from NVHPC 23.5)	`module load stack/2024-06 gaussian/09d01`
09 Rev. D.01 (PGI 15.1 pre-NVHPC)	`module load stack/2024-06 gaussian/09d01_nonvhpc`

The use of Gaussian is subject to strict licensing conditions (this is a summary; the full license agreement is several pages long):

Warning: This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee is prohibited from giving any competitor access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants that they are not a competitor and will not use this program in any prohibited manner.

To use Gaussian on the cluster, run:

get-access gaussian

It can take up to 90 minutes for this command to take effect on Euler.

Example execution¶

Create a file input.com with the following content:

# SP, RHF/STO-3G punch=archive trakio scf=conventional

Gaussian Test Job 00
Water with archiving

0 1
O
H 1 0.96
H 1 0.96 2 109.471221

Load the Gaussian module and run the job via slurm:

module load stack/2024-06 gaussian/09d01
srun g90 input

Note that the input file must have a .com extension, but you do not need to specify the extension when running the command.

Parallel execution¶

It is not sufficient to request multiple cores from the batch system to run Gaussian in parallel. You must also specify in the input file how many cores should be used:

%NProcShared=4

Known issues¶

Some users have reported segmentation faults with gaussian/09d01, caused by an NVHPC library. If you encounter this issue, use gaussian/09d01_nonvhpc instead.