This repository contains the supporting information for the manuscript "Free and Open Source Software for Computational Chemistry Education" by Susi Lehtola and Antti J Karttunen.
The repository contains the practical examples of combining the Bring Your Own Device approach with Free and Open Source Software to run quantum chemical calculations (BYOD-FOSS). The examples can be found inside the folders xtb, NWChem, Psi4, and QE.
Installation instructions are provided for each code discussed in the examples. Additional instructions are also provided for the Conda open source package manager which can be used to install all of the codes discussed here.
Short installation instructions are also provided for Jmol open-source Java viewer for chemical structures.
A short overview of how the computers were benchmarked is given in the TOP500 benchmark document.