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A multireference configuration interaction method based on the separated electron pair wave functions

✍ Scribed by Jing Ma; Shuhua Li; Wei Li

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
147 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEP‐CI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wave function without further optimization in the subsequent CI calculations, and the active space is automatically constructed according to the occupation coefficients of SEP natural orbitals. These features make the present SEP‐CI method computationally much less demanding than the CASSCF method. The applicability of the SEP‐CI method is illustrated with sample calculations on the insertion reaction of BeH~2~ and dissociation energies of LiH, BH, FH, H~2~O, and N~2~. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 39–47, 2006

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