Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory

被引：94

作者：

Ten-no, S ^{[1
]}

Manby, FR

机构：

[1] Nagoya Univ, Grad Sch Informat Sci, Chikusa Ku, Nagoya, Aichi 4648601, Japan

[2] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 11期

关键词：

GAUSSIAN-BASIS SETS; WAVE-FUNCTIONS; MOLECULAR CALCULATIONS; TRANSCORRELATED METHOD; CORRELATION CUSP; WAVEFUNCTIONS; ATOMS; TERMS; ENERGIES; GEMINALS;

D O I：

10.1063/1.1600431

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：

It is shown that the convergence of R12-type explicitly correlated electronic structure theories can be improved by rearranging the three-electron integrals before using a resolution of the identity to decompose them into expressions involving only two-electron integrals. The new scheme is illustrated for some test systems within the explicitly correlated second order many-body perturbation theory. (C) 2003 American Institute of Physics.

引用

页码：5358 / 5363

页数：6

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