Multireference perturbation CI III. Fast evaluation of the one-particle density matrix

被引：22

作者：

Angeli, C

Cimiraglia, R

Persico, M

机构：

[1] Univ Ferrara, Dipartmento Chim, I-44100 Ferrara, Italy

[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 100卷 / 5-6期

关键词：

multireference configuration interaction perturbation configuration interaction;

D O I：

10.1007/s002140050393

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：

Within the frame of multireference perturbation configuration interaction we have developed a fast algorithm, based on diagrammatic techniques, for the calculation of the first-order correction to the one-particle density matrix. As an example of an application we have chosen the evaluation of the dipole moment of the CO molecule, where utilization of the first-order density is shown to corroborate the variational calculation.

引用

页码：324 / 328

页数：5

共 22 条

[1] 2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION [J].