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.

Researchers should cite this work as follows:

• Nicole Adelstein (2021), "CHEM 870 Tutorial 01a: Getting to know nanoHUB and Ab-initio Calculations," https://nanohub.org/resources/35381.

  BibTex | EndNote

1. ab initio
2. atomic structure
3. chemistry
4. computational chemistry
5. He atom
6. materials science
7. molecular orbitals
8. nanoHUB getting started
9. ORCA