Multi-reference coupled-cluster study of the potential energy surface of the hydrogen fluoride dissociation including excited states

被引：27

作者：

Engels-Putzka, Anna ^{[1
]}

Hanrath, Michael ^{[1
]}

机构：

[1] Univ Cologne, Inst Theoret Chem, D-50939 Cologne, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 902卷 / 1-3期

关键词：

Coupled-cluster; Multi-reference; State selective; Electronic structure; WAVE-FUNCTION ANSATZ; SINGLE-REFERENCE FORMALISM; OPEN-SHELL SYSTEMS; ELECTRONIC-STRUCTURE; SIZE-CONSISTENT; CONFIGURATION-INTERACTION; BRILLOUIN-WIGNER; BOND-BREAKING; SPIN-FLIP; MOLECULAR APPLICATIONS;

D O I：

10.1016/j.theochem.2009.02.012

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：

Multi-reference coupled-cluster Calculations for the potential energy surface of the HF molecule including excited states are carried out. Using the multi-reference exponential wavefunction [M. Hanrath, J. Chem. Phys. 123 (2005) 841021 and the single-reference formalism based multi-reference coupled-cluster ansatz [J. Chem. Phys. 94 (1991) 1229, J. Chem. Phys. 99 (1993) 18751 the results are analyzed and discussed with respect to full CI results. The present work completes previous studies which considered calculations with partially restricted residual equations only. A certain attention is paid to spatial degeneracy issues. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：59 / 65

页数：7

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