A CSF-BASED MULTIREFERENCE COUPLED PAIR APPROXIMATION .2. AS A SIZE CONSISTENT METHOD IN THE SCHEME OF MULTIREFERENCE SINGLY AND DOUBLY-EXCITED CONFIGURATION-INTERACTION

被引：34

作者：

SAKAI, T ^{[1
]}

TANAKA, K ^{[1
]}

机构：

[1] UNIV ELECTROCOMMUN, DIV NAT SCI, CHOFU, TOKYO 182, JAPAN

来源：

THEORETICA CHIMICA ACTA | 1993年 / 85卷 / 06期

关键词：

MRCPA; MRSDCI; WAVE OPERATOR; BLOCH EQUATION; SIZE CONSISTENCY; SUPERMOLECULE;

D O I：

10.1007/BF01112984

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：

MRCPA (multireference coupled pair approximation) is formulated by the use of the wave operator formalism and Rayleigh-Schrodiner perturbation theory with special selection of the unperturbed part of the electronic Hamiltonian. By considering super molecule, it is shown that the theory is size consistent with the help of the new formalism. The method has been tested for three simple systems, H2O, FH, and O2.

引用

页码：451 / 461

页数：11

共 63 条

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