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.
Restricted and Unrestricted Hartree-Fock method
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: