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MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS

被引：206
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.
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页码：31 / 45
页数：15
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