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BSSE‐free SCF methods for intermolecular interactions
Author(s) -
Mayer I.,
Surján P. R.,
VibÓk Á.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360832
Subject(s) - intermolecular force , hamiltonian (control theory) , a priori and a posteriori , intermolecular interaction , computational chemistry , physics , statistical physics , chemistry , quantum mechanics , mathematics , molecule , mathematical optimization , philosophy , epistemology
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 (˜ N 4 ) 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.