Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

Please select from the following links for more information:

• About Gaussian 16
• What’s New in Gaussian 16
• Release Notes
• Gaussian 16 Features at a Glance
• Computer Requirements: UNIX, Linux, macOS
• Computer Requirements: Windows
• G16M and macOS Catalina
• Pricing Information
• Maintenance is available for Gaussian 16

Gaussian 16 activation key lifetime validated

Gaussian is a series of electronic structure programs that the Department of Chemistry has purchased and granted access to on HPC.

Users would need to be granted access to a specific Gaussian group to be able to run Gaussian calculations on HPC.

Once access is granted to the Gaussian group, Gaussian G16 calculations will be able to be performed on HPC.

This guide will provide the steps needed to run Gaussian G16 calculations on HPC.

Setting up the Gaussian G16 environment

Gaussian requires a couple of environmental variables set to be able to point to the correct locations were certain required settings are located.

Edits would need to be added to a file called .gaussian_env under a user’s home directory

To create and open the new .gaussian_env file through the VI editor, the following command can be used:

When the .gaussian_env file loads, copy and paste the following lines:

To save and quit out of Vi editor, type the following:

Once the file is saved, the next section in this guide will provide an example job submission script that can be used to submit Gaussian g16 jobs on HPC

Bash submission script

Here is an example to submit a Gaussian G16 job using 12 cores and submit to the general partition:

GaussView

Gaussian G16 has a separate GUI viewer that can be launched on HPC as well.

To allow for GaussView GUI functionality, a connection with X11 forwarding would need to be established to HPC.

When X11 is enabled and the connection to HPC is established, here are the steps to submit an interactive SLURM job on HPC:

Pick one of the following (not both):

SRUN:

OR fisbatch:

Once a node is assigned to either the srun or fisbatch interactive SLURM job, the gaussian/g16 module can be loaded and GaussView launched:

The GaussView GUI should load and look like the following:

Once the GaussView calculation is finished, exit out of the GaussView window, type the word exit to exit out and end the interactive SLURM job to free up resources for other users.