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



MCHF / MCDF orbital equation review

The MCDF equations for orbitals are,

equation824

where,

equation833

equation853

Note; tex2html_wrap_inline1091 and tex2html_wrap_inline1093

equation867

Note; tex2html_wrap_inline1095.

equation878

Where the barred terms are configuration averaged;

eqnarray887



Author: Dr. Warren Perger and Ken Flurchick