Numerical calculation of one-electron properties from SCF–<i>X</i>α–SW wavefunctions for LiH

Abstract

One-electron properties of LiH, including the dipole and quadrupole moments, are calculated with SCF–Xα–SW wavefunctions. The effect of the parameters of the SCF–Xα–SW method on the results has been studied. Use is made of numerical quadrature with diophantine points in the evaluation of integrals. The results are compared with those obtained with standard Hartree–Fock and configuration interaction calculations for LiH, and semiquantitative agreement is found.