Self-consistent molecular Hartree-Fock-Slater calculations: III. The influence of non-spherical contributions to the electron density and potentials

Abstract The HFS model for molecular calculations is investigated in near HFS limit calculations on the first row hydrides HF, H 2 O, NH 3 and CH 4 . The effect of the muffin-tin approximation, and of an approximation which involves a spherical averaging procedure but avoids the intersphere region of the muffin-tin approximation, upon the ionization potentials and charge distribution is assessed by a comparison with accurate calculations.

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