Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation

Vladimir V. Ivanov; Ludwik Adamowicz; Dmitry I. Lyakh

doi:10.1135/cccc20051017

Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation

Vladimir V. Ivanov, Ludwik Adamowicz, Dmitry I. Lyakh

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

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(n,m)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(n,m)CCSD approach performs very well in such a situation.

Original language	English (US)
Pages (from-to)	1017-1033
Number of pages	17
Journal	Collection of Czechoslovak Chemical Communications
Volume	70
Issue number	7
DOIs	https://doi.org/10.1135/cccc20051017
State	Published - Jul 2005

Keywords

Ab initio calculations
Acidity
CAS reference
CAS(n,m)CCSD
Multireference coupled-cluster method
Quantum chemistry
Wave function

ASJC Scopus subject areas

Chemistry(all)

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10.1135/cccc20051017

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title = "Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation",

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(n,m)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(n,m)CCSD approach performs very well in such a situation.",

keywords = "Ab initio calculations, Acidity, CAS reference, CAS(n,m)CCSD, Multireference coupled-cluster method, Quantum chemistry, Wave function",

author = "Ivanov, {Vladimir V.} and Ludwik Adamowicz and Lyakh, {Dmitry I.}",

year = "2005",

month = jul,

doi = "10.1135/cccc20051017",

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pages = "1017--1033",

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T1 - Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation

AU - Ivanov, Vladimir V.

AU - Adamowicz, Ludwik

AU - Lyakh, Dmitry I.

PY - 2005/7

Y1 - 2005/7

N2 - 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(n,m)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(n,m)CCSD approach performs very well in such a situation.

AB - 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(n,m)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(n,m)CCSD approach performs very well in such a situation.

KW - Ab initio calculations

KW - Acidity

KW - CAS reference

KW - CAS(n,m)CCSD

KW - Multireference coupled-cluster method

KW - Quantum chemistry

KW - Wave function

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DO - 10.1135/cccc20051017

M3 - Article

AN - SCOPUS:27144512910

SN - 0010-0765

VL - 70

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EP - 1033

JO - Collection of Czechoslovak Chemical Communications

JF - Collection of Czechoslovak Chemical Communications

IS - 7

ER -

Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation

Abstract

Keywords

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