4. The hartree fock procedure in detail

So far you have run some Hartree Fock calculations using Psi4 and in the lectures we have seen the theoretical derivation of the scheme.

In this exercise, we will recapitulate the HF scheme by implementing it on our own using Psi4. That means we will go through the steps of the HF procedure but we will let Psi4 evaluate the integrals for us.

📥 Download introductory slides

🎯 Learning goals

Build and diagonalize the Fock matrix

Understand the steps in a HF SCF calculation

Practice implicit summation in numpy

📖 Chapter in script

Chapter 4 - An introduction to Hartree Fock theory

Appendix C

📚 Resources

Introduction to Hartree-Fock Molecular Orbital Theory by the Sherrill group: slides and videos (part 1, part 2)