MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS

被引：207

作者：

AHLRICHS, R

机构：

[1] Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, 7500 Karlsruhe

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1979年 / 17卷 / 1-2期

关键词：

D O I：

10.1016/0010-4655(79)90067-5

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The CEPA equations are derived and the connections between CEPA and CI or MBPT procedures are discussed in detail. A new self-consistent direct method (SCD) is proposed to treat equations which include: complete CI(SD), CEPA, MP-PT (3rd order), and MBPT of Bartlett and Silver as special cases. Applications prove the excellent quality of the CEPA versions CEPA(1) and CEPA(2). © 1979.

引用

页码：31 / 45

页数：15

共 55 条

[1]

AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638

[2] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].