Derivation of Hartree - Fock Equations
Contents
I) General principles and definitions
A) Wavefunctions and Slater determinants
B) The Method of Lagrange Undetermined
Multipliers
II) Energy expression for a Slater determinant
wave function
a) One-electron terms
b) Two-electron terms
III) The general Hartree-Fock equations
IV) The Roothan Equations for closed shell molecules
A) Closed shell
HF equations
B) Introduction
of a basis set
