Abstract
Two versions of the intermolecular SCF theory based on the “chemical Hamiltonian approach” are presented. They permit avoiding the appearance of BSSE in the calculations, so that no a posteriori correction is necessary and one gets BSSE-free energies at the expense of a single (˜ N4) calculation. The results of the two versions are practically equal; they numerically are close to those obtained by the Boys–Bernardi correction scheme but do not exhibit the “overcorrection” behavior of the latter.
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