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



Simplification of MCDF Orbital Equations

The MCDF orbital equations derived in the previous section need to be simplified before we can actually do any useful work. To start, substitute tex2html_wrap_inline1083 in the RHS of equation 3.30 or 3.31.

equation775

Note, tex2html_wrap_inline1085 . Thus,

eqnarray796

where, tex2html_wrap_inline1087. Also, appropriate redefinations of the angular coefficients tex2html_wrap_inline1089 respectively. Then, finally;

equation814



Author: Dr. Warren Perger and Ken Flurchick