A natural orbital diagnostic for multiconfigurational character in correlated wave functions

被引：91

作者：

Gordon, MS ^{[1
]}

Schmidt, MW

Chaban, GM

Glaesemann, KR

Stevens, WJ

Gonzalez, C

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[2] Natl Inst Stand & Technol, Gaithersburg, MD 20899 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 09期

关键词：

D O I：

10.1063/1.478301

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The natural orbitals and their corresponding occupation numbers are constructed for several interesting problems to demonstrate that the existence of negative natural orbital occupation numbers for single reference correlation methods provides a simple diagnostic for the need for a multiconfigurational description of the wave function. (C) 1999 American Institute of Physics. [S0021-9606(99)30209-9].

引用

页码：4199 / 4207

页数：9

共 46 条

[1]

ANDERSSON K, 1995, THEOR CHIM ACTA, V91, P31, DOI 10.1007/s002140050085

[2] THE CR-2 POTENTIAL-ENERGY CURVE STUDIED WITH MULTICONFIGURATIONAL 2ND-ORDER PERTURBATION-THEORY [J].