Solution of the Hartree-Fock equations for the Hydrogen molecule using 1s orbitals in the STO-3G basis. The notebooks are based on the Nickel and Copper playlist whose notebook can be found in this repository What's new here is that the notebooks include the theoretical calculations behind the implementation, which are very important to follow the workflow.
Some additional references are:
- Modern quantum chemistry, Attila Szabo.
- Simple Quantum Chemistry: Hartree-Fock in Python, Jacob Martin.