Gaussian and GaussView
Using on MedicineBow: The version of Gaussian/GaussView is old and will only run on older Intel chipsets. It will NOT work on the newer AMD chipsets that make up a subset of the MedicineBow compute nodes.
Old Beartooth cluster compute nodes are being migrated over to MedicineBow that can be used to run these applications.
For the moment, request the teton
partition within your scripts to get allocated an appropriate compute node.
Overview
Gaussian is a computer program used by chemists, chemical engineers, biochemists, physicists, and other scientists. It utilizes fundamental laws of quantum mechanics to predict energies, molecular structures, spectroscopic data (NMR, IR, UV, etc) and much more advanced calculations. GaussView is a graphical interface used with Gaussian.
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.
GaussView 6 is the latest iteration of a graphical interface used with Gaussian. It aids in the creation of Gaussian input files, enables the user to run Gaussian calculations from a graphical interface without the need for using a command-line instruction, and helps in the interpretation of Gaussian output (e.g., you can use it to plot properties, animate vibrations, visualize computed spectra, etc.).
Using
Use the module name gaussian
to discover versions available and to load the application.
Selecting the Correct Gaussian Module
Version | Cluster |
|
---|---|---|
gaussian/16.AVX2.b01 | medicinebow, beartooth, teton | This module is compiled for AVX2 compatible nodes. This has been tested on (but not across every) the following cluster partitions:
Please feel free to try on other partitions, but look out for the illegal instruction talked about below. |
gaussian/16.AVX.b01 | teton | This module is compiled for AVX compatible nodes - which can be us |