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.
🎯 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