Follow

Gaussian

Description

The Gaussian series of programs provides state-of-the-art capabilities for electronic structure modelling. It is used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. 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's models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).

The Gaussian home page is at http://www.gaussian.com.

Available versions

Packages with modules

Module NeSI Cluster
Gaussian/D.01 pan
Gaussian/C.01 pan

Licensing requirements

Gaussian is made available to researchers under closed-source, commercial licence agreements with individuals, research groups or institutions. Whether you have access to Gaussian, which versions you have access to, and under what conditions, will vary depending on where you work or study.

If you are a researcher at the University of Auckland, you should notify Associate Professor Tilo Söhnel that you intend to use Gaussian.

If you are at any other institution, please ensure that your Gaussian licence agreement permits you to use Gaussian on a computer that is not owned by or housed at your institution.

If you have any questions regarding your eligibility to access Gaussian or any particular version or installation of it, please contact our support desk.

Example jobs

Example script and input for the Pan cluster

Example job submission script

#!/bin/bash -e

#SBATCH --job-name      H2O
#SBATCH --account       nesi99999
#SBATCH --time          01:00:00
#SBATCH --cpus-per-task 8          # 8 OpenMP threads
#SBATCH --mem-per-cpu   1280       # 1,280 MB of memory per thread
#SBATCH --output        H2O.%j.out # Include the job ID in the names of the
#SBATCH --error         H2O.%j.err # output and error files

module load Gaussian/D.01
export GAUSS_SCRDIR=${SCRATCH_DIR}
srun g09 < H2O.gjf

Example input file

Any Gaussian input file must end with a blank line. We also recommend specifying a checkpoint file using the %Chk directive, as a saved checkpoint file facilitates recovery and restart if your Gaussian job fails or is killed by the scheduler.

$RunGauss$

%NProcShared=8
%Mem=8192MB
%Chk=H2O.chk

#P HF/STO-3G SP

Single-point energy calculation on water

0 1
H
O 1 0.95
H 2 0.95 1 109.0

Further notes

Setting the memory and number of cores

It is important to ensure that the memory and number of cores in the Gaussian input file itself are consistent with what you set in your job submission script.

The key properties are %NProcShared and %Mem:

  • %NProcShared should be set to the number of CPU cores you intend to use, matching the value of the -c or --cpus-per-task directive in the Slurm job file.
  • %Mem should be set to the amount of memory you intend to use. It should be at least 2 GB (2,048 MB) less than the value obtained if you multiply --cpus-per-task (or -c) by --mem-per-cpu. Note that --mem-per-cpu is interpreted as being in MB rather than GB unless otherwise specified (i.e., with a "G" on the end).

Saving temporary working files (for advanced users)

If you want Gaussian's temporary files (*.inp, *.d2e, *.int, *.rwf and *.scr) to be written to a particular directory, you can achieve this by setting the GAUSS_SCRDIR environment variable in your job submission script, for instance:

export GAUSS_SCRDIR=/projects/nesi99999/H2O

Comments

Powered by Zendesk