期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 29, 期 5, 页码 735-740出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20840
关键词
nuclear-electron correlation; Colle-Salvetti-type correction; cusp condition; nuclear orbital plus molecular orbital theory
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. (c) 2007 Wiley Periodicals, Inc.
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