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Introduction

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:


\begin{displaymath}
\Psi(\gamma LS) = \sum_i^M c_i \Phi(\gamma_i, LS), {\mbox{where}}
\sum_i^M c_i^2 =1.
\end{displaymath} (4)

Then, by definition, the interaction matrix ${\bf H} = (H_{ij})$, can be computed as (see  [#!book!#], page 74):


\begin{displaymath}
H_{ij} = \sum_{ab}w_{ab}^{ij} I(a,b) +
\sum_{abcd;k} v_{abcd;k}^{ij}R^k(ab,cd).
\end{displaymath} (5)

Where, sum on $ab$ or $abcd$ is a sum over occupied orbitals in either the initial or final states ( $\Phi(\gamma_j LS)$), ${\cal H}$ is the non-relativistic Hamiltonian, $I(a,b)$ are integrals arising from the kinetic energy operator of the Hamiltonian and $R^k(ab,cd)$ are Slater integrals



2001-10-11