VISUALIZATION OF DEFICIENCIES IN APPROXIMATE MOLECULAR WAVE-FUNCTIONS- THE ORBITAL AMPLITUDE DIFFERENCE FUNCTION FOR THE MATRIX HARTREE-FOCK DESCRIPTION OF THE GROUND-STATE OF THE BORON FLUORIDE MOLECULE

The orbital amplitude difference function is used to assess the qualit y of Hartree-Fock orbitals obtained by invoking the algebraic approxim ation for the BF ground-state. Systematic sequences of even-tempered, spherical-harmonic Gaussian-type basis functions are used to generate orbitals for which the corresponding total Hartree-Fock energy approac hes the 1 mu E-h level of accuracy. Exact orbitals are obtained from f inite difference calculations using a grid based on spheroidal coordin ates. The finite basis set approximations for the orbital are discreti zed. The accuracy of the discretization is assessed. For each occupied orbital a discretized representation of the orbital amplitude differe nce function is generated and analysed.