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A BSSE ‐free SCF algorithm for intermolecular interactions. II. Sample calculations on hydrogen‐bonded complexes
Author(s) -
Vibók Á.,
Mayer I.
Publication year - 1992
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.560430607
Subject(s) - chemistry , hamiltonian (control theory) , intermolecular force , basis (linear algebra) , hydrogen molecule , hydrogen bond , a priori and a posteriori , hydrogen , computational chemistry , molecule , mathematics , organic chemistry , mathematical optimization , philosophy , geometry , epistemology
The usefulness and reliability of the recent BSSE ‐free SCF algorithm based on the “chemical Hamiltonian approach” ( CHA / F ) is demonstrated by calculating potential curves for several hydrogen‐bonded complexes with 4‐31 G , 6‐31 G , and 6‐31 G ** basis sets. It is concluded that the CHA / F scheme gives results that are numerically close to those of the Boys–Bernardi a posteriori correction scheme but are free from the “overcompensation” characteristic of the latter at smaller distances and given basis sets. © 1992 John Wiley & Sons, Inc.