Class Summary          09/17/04

 

09/17               Total Spin of a System

                        Hartree-Fock Approaches (Restricted and Unrestricted)

 

Total Spin of a System                      

 

Restricted Hartree-Föck (RHF)            Electrons get paired into the same orbital(s), e.g. 4 electrons would go into 2 orbitals

Unrestricted Hartree-Föck (UHF)        Electrons do not get paired, e.g. 4 electrons would go into 4 orbitals

 

Föck Matrix, general form where you have n e-’s, n/2 orbitals and spin S=0