Application of the transcorrelated Hamiltonian to the linearized coupled cluster singles and doubles model

被引：61

作者：

Hino, O

Tanimura, Y

Ten-no, S

机构：

[1] Grad Univ Adv Studies, Okazaki, Aichi 4448585, Japan

[2] Inst Mol Sci, Okazaki, Aichi 4448585, Japan

[3] Nagoya Univ, Grad Sch Human Informat, Nagoya, Aichi 4648601, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 353卷 / 3-4期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(02)00042-8

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：

Explicitly correlated calculations using the transcorrelated Hamiltonian are performed at the level of linearized coupled cluster (LCC) theory. Two different reference functions are employed in the calculations and the results are compared with those of the conventional LCC. The application to the water molecule shows a markedly better convergence of the correlation energies when the transcorrelated Hamiltonian is used than in the conventional approach. We also present results for some other ten-electron systems, Ne, HF, NH3, and CH4. (C) 2002 Published by Elsevier Science B.V.

引用

页码：317 / 323

页数：7

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