Restricted and Unrestricted Hartree-Fock method. Sudarshan Dhungana Phys790 Seminar (Feb15,2007). OVERVIEW. Introduction Approximations Hartree and Hartree-Fock methods Derivation of HF equations Basis functions Solution of RHF equation Results Advantages and Disadvantages References.
The HF method is based on Variational
If the number of electrons is even and S=0,we have a closed shell (fig ’a’)
Hartree-method: Multi electron wave function is approximated by a product of single –electron wave functions
First part of total energy: