New implementation of second-order Moller-Plesset perturbation theory with an analytic Slater-type geminal

被引：96
|
作者：
Ten-no, Seiichiro [1 ]
机构：
[1] Nagoya Univ, Grad Sch Informat Sci, Chikusa Ku, Nagoya, Aichi 4648601, Japan
[2] JST, CREST, Kawaguchi, Saitama 3320012, Japan
来源：
JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 01期
关键词：
D O I：
10.1063/1.2403853
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 author introduces a new method for the exchange commutator integrals in explicitly correlated Moller-Plesset second order perturbation theory. The method is well suited with an analytic Slater-type geminal correlation factor. He also explains the scheme for auxiliary integrals needed for the correlation factor. Based on different Ansatze, he analyzes the performance of the method on correlation energies and reaction enthalpies in detail. (c) 2007 American Institute of Physics.
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页数：12
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