Multireference State-Specific Coupled-Cluster Theory and Multiconfigurationality Index. BH Dissociation

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Title:Multireference State-Specific Coupled-Cluster Theory and Multiconfigurationality Index. BH Dissociation
Creators:
Ivanov, Vladimir V.
Adamowicz, Ludwik
Lyakh, Dmitry I.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 70, 7, pp. 1017-1033
Uncontrolled Keywords:<i>Ab initio</i> calculations, Multireference coupled-cluster method, CAS(<i>n,m</i>)CCSD, CAS reference, Wave function, Acidity, Quantum chemistry

Abstract

Multiconfigurationality index calculated for the coupled-cluster wave function based on an algorithm developed using a computer-aided generation approach is applied to analyze the multireference state-specific coupled-cluster method with the CAS reference (i.e. the so called the CAS(<i>n,m</i>)CCSD approach). The numerical results concern dissociation of the BH molecule where at larger displacement from the equilibrium significant quasi-degeneracy arises. The analysis shows that the CAS(<i>n,m</i>)CCSD approach performs very well in such a situation. <p>

Title:Multireference State-Specific Coupled-Cluster Theory and Multiconfigurationality Index. BH Dissociation
Creators:
Ivanov, Vladimir V.
Adamowicz, Ludwik
Lyakh, Dmitry I.
Uncontrolled Keywords:<i>Ab initio</i> calculations, Multireference coupled-cluster method, CAS(<i>n,m</i>)CCSD, CAS reference, Wave function, Acidity, Quantum chemistry
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:70
Number:7
Page Range:pp. 1017-1033
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20051017UNSPECIFIED
ID Code:2403
Item Type:Article
Deposited On:06 Feb 2009 17:18
Last Modified:06 Feb 2009 16:18

Citation

Ivanov, Vladimir V.; Adamowicz, Ludwik; Lyakh, Dmitry I. (2005) Multireference State-Specific Coupled-Cluster Theory and Multiconfigurationality Index. BH Dissociation. Collection of Czechoslovak Chemical Communications, 70 (7). pp. 1017-1033. ISSN 0010-0765

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