All Categories (1-1 of 1)

1. CHEM 870 Tutorial 01a: Getting to know nanoHUB and Ab-initio Calculations

   Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

   The goal of these activities is for you to get comfortable with running electronic structure calculations. We will be using the ORCA GUI housed on nanoHUB to start. ORCA can be run from the command line too.