General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water

被引：19

作者：

Abrams, ML ^{[1
]}

Sherrill, CD ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Chem & Biochem, Ctr Computat Mol Sci & Technol, Atlanta, GA 30332 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 404卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2005.01.101

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：

We present a determinant-based method used to formulate many-body wave functions and energy expectation values of ally quantum chemical model which can be written in terms of second-quantized operators. The method is used to apply single- and multi-reference configuration interaction and coupled-cluster theories, with restricted Hartree-Fock (RHF), unrestricted Hartree-Fock (UHF), and complete-active-space self-consistent-field (CASSCF) orbitals, to the symmetric dissociation of water. Results from unrestricted state-selective multi-reference coupled-cluster theory are presented for the first time. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：284 / 288

页数：5

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