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



MCTD Orbital Equation For Channel tex2html_wrap_inline370

The orbital equations are determined by,

equation78

where,

equation87

Note that tex2html_wrap_inline372. The other terms in the orbital equations are;

the driving term tex2html_wrap_inline374
the (RHS) equation100

the exchange term tex2html_wrap_inline376
equation109
where tex2html_wrap_inline378
the channel coupling term tex2html_wrap_inline380,
eqnarray119

or

equation133




Author: Dr. Warren Perger and Ken Flurchick