A Tour of the Foundations of
Computational Chemistry and Material Science
Lecture 1: ab initio Methods



Single Configuration Dirac-Fock Approximation

The Hamiltonian for an N electron atom, for the non- relativistic and relativistic case can be written as,

equation21

where,

equation28

equation36

equation44


see the appendix: Units for a discussion of the units used in the above hamiltonians.



Author: Dr. Warren Perger and Ken Flurchick