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

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Abstract
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 μE h level of accuracy. Exact orbitals are obtained from finite difference calculations using 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.