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Colle‐Salvetti‐type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory
Author(s) -
Imamura Yutaka,
Kiryu Hiroyoshi,
Nakai Hiromi
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20840
Subject(s) - molecular orbital , non bonding orbital , type (biology) , electronic correlation , electron , chemistry , physics , atomic physics , quantum mechanics , molecule , geology , paleontology
A Colle‐Salvetti (CS)‐type electron–nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS‐type correction is designed to satisfy the cusp condition for the electron–nucleus interaction. Since the CS‐type correction is expressed in terms of the electron and nucleus densities, its evaluation is computationally feasible. Numerical assessment confirms that the CS‐type correction performs well for the small G2 set. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008