Running Gaussian16 on HPC Clusters (Beginner)

A tutorial for those who are new to running Gaussian 16 on HPC clusters

Gaussian16 is an ab initio quantum calculation suite. This means it is software capable of producing values for observable physical properties of molecules through the application of quantum mechanics. The Gaussian line of software is very popular amongst laboratory chemists and beginning physical chemists as it is one of the easiest ab initio software packages to learn. With Gaussian, we can find emission and absorption spectra for molecules, discover the energy of transition states for chemical reactions, model large molecular structures to find areas of activity, as well as quantify a long list of physical traits and make predictions about molecular behaviors. This tutorial intends to provide the user with the basic skills of creating, submitting, and interpreting a structure optimization calculation. The last portion of the tutorial briefly discusses responsible computational resource use via scaling.

Click here to view the complete tutorial. Topics covered in this tutorial include:
  • Preparing atomic coordinates
  • Preparing Gaussian input files
  • Preparing job submission script
  • Inspecting Gaussian output files
  • Visualization of output data
  • Parallel scaling performance of Gaussian jobs


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