Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution

被引：49

作者：

Canuto, S ^{[1
]}

Coutinho, K

Zerner, MC

机构：

[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

[3] Univ Mogi das Cruzes, CCET, BR-08701970 Mogi Das Cruzes, SP, Brazil

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 17期

关键词：

D O I：

10.1063/1.481332

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：

In this paper we prove that a configuration interaction electronic structure calculation on a supermolecule that contains only single excitations includes dispersion interactions between the two subsystems when energy differences are taken between the Hartree-Fock (molecular orbital) ground state and low energy excited states in which single excitations dominate. This theorem is proven up to second order in perturbation theory. (C) 2000 American Institute of Physics. [S0021-9606(00)51816-9].

引用

页码：7293 / 7299

页数：7

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