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A BSSE ‐free SCF algorithm for intermolecular interactions
Author(s) -
Mayer I.,
Vibók Á.
Publication year - 1991
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.560400112
Subject(s) - intermolecular force , superposition principle , a priori and a posteriori , chemistry , basis (linear algebra) , basis set , computational chemistry , set (abstract data type) , statistical physics , physics , molecule , computer science , mathematics , quantum mechanics , density functional theory , organic chemistry , philosophy , geometry , epistemology , programming language
A very simple modification of the usual (∼N 4 ) SCF procedure is proposed, permitting the exclusion of basis set superposition errors ( BSSE ) in problems of intermolecular interactions. No a posteriori corrections are required. The results of this “ CHA /F method” are numerically close to those of the Boys–Bernardi correction scheme but are free from the “overcompensation” characteristic of the latter at smaller distances.