MULTIREFERENCE SELF-CONSISTENT SIZE-CONSISTENT CONFIGURATION-INTERACTION METHOD - A FEW APPLICATIONS TO GROUND AND EXCITED-STATES

被引：40

作者：

MELLER, J

MALRIEU, JP

HEULLY, JL

机构：

[1] Laboratoire de Physique Quantique, IRSAMC, Université Paul Sabatier, 31062 Toulouse Cedex

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 244卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(95)00959-8

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 state-specific self-consistent dressing of a multireference CI matrix and a simplified scheme of MRCEPA(0) type are tested on a series of benchmark problems (H-4, H2O, CH2+). The method is demonstrated to be strictly separable provided that the reference space is separable (i.e. it contains all products of localized reference states). The content of the method and its results are compared to those of other size-consistent multireference schemes.

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页码：440 / 447

页数：8

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