The goal of these activities is to explore more capabilities of nanoHUB, including calculating the ionization energy. In addition, you will learn to estimate the missing correlation energy in ab-initio Hartree-Fock calculations.

See background information in slides from Lecture 6: Open Shell, Restricted vs unrestricted using Gaussian. 

Researchers should cite this work as follows:

• Nicole Adelstein (2021), "CHEM 870 Tutorial 2: Exploring nanoHUB – Ionization Energies and Missing Correlation," https://nanohub.org/resources/35705.

  BibTex | EndNote

1. ab initio
2. atomic structure
3. basis sets
4. chemistry
5. computational chemistry
6. Hartree-Fock method
7. ionization energies
8. materials science
9. ORCA