Matrix elements of a spin-adapted reduced Hamiltonian.

Abstract

A formalism based on the unitary- and symmetric-group approaches to configuration-interaction methods has been applied to an evaluation of matrix elements of a spin-adapted reduced Hamiltonian (SRH). It has been shown that there is a simple closed-form expression for the matrix elements of the SRH matrices. This formula has been expressed as a linear combination of two-electron integrals with coefficients given as explicit functions of the parameters defining the finite-dimensional Hilbert space (number of orbitals, number of electrons, and the total spin quantum number).