The Hartree-Fock Self-Consistent Field Procedure
Overview
Hartree-Fock theory holds a special place in quantum chemistry, as it forms the mathematical foundation for molecular orbital theory and is also a starting point for many other, more sophisticated electronic structure theories. This project provides an overview of the theoretical aspects of the Hartree-Fock approach and a detailed derivation of the Hartree-Fock-Roothaan equations. Python code for an unrestricted Hartree-Fock solver is provided, with all of the required integrals taken from the Psi4 electronic structure package. The outline of the project is
- The Electronic Hamiltonian
- Slater Determinants
- The Hartree-Fock-Roothaan Equations
- Spin and Unrestricted Hartree-Fock (UHF) Theory
- The UHF Procedure
- Obtain Required Integrals
- Symmetric Orthogonalization
- Construct Guess Orbitals and Density
- Iterating Toward Convergence
- Convergence Acceleration
- Convergence to the Complete Basis Set Limit
- Breaking Spin Symmetry
You can download the Jupyter notebook for this project here. test