✦ LIBER ✦
Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory
✍ Scribed by Yutaka Imamura; Hiroyoshi Kiryu; Hiromi Nakai
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 226 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
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