Gaussian

Decription

Gaussian is a commercial general purpose computational chemistry software package.

Getting access to gaussian

The use of Gaussian is subject to the following conditions (this is just a summary; the 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
of this program is prohibited from giving any competitor of
Gaussian, Inc. 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 to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.

If you want to use Gaussian, you can use on the cluster:

get-access gaussian

After running get-access gaussian it can take up to 90 minutes until the change is propagated to Euler. After this time, you can use orca.

Available versions on Euler

Please note that we can only provide Gaussian versions for which a license is available in the IT shop of ETH. Therefore Gaussian 09 Rev. D.01 is available but not Gaussian 16.

Version	Module load command
09 Rev. D.01	module load stack/2024-06 gaussian/09d01

How to submit a job

You can submit a Gaussian job with the sbatch command. The input file (for instance input.com) has a .com file ending, but when specifying the input file on the command line, the .com file ending is omitted.

sbatch [Slurm options] --wrap="g09 input"

alternatively, you can use a jobscript

Parallel jobs

You can run Gaussian jobs in parallel using the shared-memory model only as we don't provide Linda for running Gaussian in with MPI. To run Gaussian with 4 cores, you need to add the following keyword to your input file:

%NProcShared=4

Example input file

# 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