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