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 quality of Hartree-Fock orbitals obtained by invoking the algebraic approximation 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 approaches the 1 mu E level of accuracy. Exact orbitals are obtained from finite difference calculations using h a grid based on spheroidal coordinates. The finite basis set approximations for the orbital are discretized. The accuracy of the discretization is assessed. For each occupied orbital a discretized representation of the orbital amplitude difference function is generated and analysed. [ABSTRACT FROM AUTHOR]