2. First steps in Psi4#

This set of exercises comprises all the information you will need to run a Hartree-Fock calculation in Psi4.

After giving a detailed account on the most common basis sets, this tutorial introduces you to the world of working in the UNIX command line and apply this knowledge to your own first electronic structure calculation.

🎯 Learning goals

Understand what are basis functions

Get familiar with basis function notation

Basics of Psi4

Get familiar with molecular geometries

📖 Chapter in script

Chapter 3 - Basis functions in quantum chemistry

📚 Resources

Jensen, F. (2017). Introduction to computational chemistry. John wiley & sons.

  • Chapter 5 - Basis Sets