Next: Program Structure
Up: NONH
Previous: NONH
  Contents
The function of nonh is to produce data needed by
mchf for deriving the multiconfigurational Hartree-Fock
equations, and for generating the interaction matrix [#!book!#].
The wave function expansion are expressed as:
 |
(4) |
Then, by definition, the interaction matrix
,
can be computed as (see [#!book!#], page 74):
 |
(5) |
Where, sum on
or
is a sum over occupied
orbitals in either the initial or final states (
),
is the non-relativistic Hamiltonian,
are integrals
arising from the kinetic energy operator of the Hamiltonian
and
are Slater integrals
2001-10-11