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 (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 |
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
Known issues¶
- Some users reported that for particular input files they got a segmentation fault with gaussian/09d01, which is caused by some NVHPC library. If you encounter such an issue, then we recommend to use gaussian/09d01_nonvhpc instead