New indices for describing the multi-configurational nature of the coupled cluster wave function

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

doi:10.1080/00268970500083283

New indices for describing the multi-configurational nature of the coupled cluster wave function

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

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

16 Scopus citations

Abstract

New cumulative indices which describe the configurational structure and the degree of 'multi-configurationality' of the coupled cluster (CC) wave function have been proposed and tested on some model systems. The indices calculated for the coupled cluster wave functions generated with the CCSD (single and double excitations) and CCSDT (single, double, and triple excitations) models were compared with the corresponding values obtained with the full configuration interaction (FCI) method. The test calculations have concerned cases where the multi-reference character of the wave function increases due to bond stretching.

Original language	English (US)
Pages (from-to)	2131-2139
Number of pages	9
Journal	Molecular Physics
Volume	103
Issue number	15-16
DOIs	https://doi.org/10.1080/00268970500083283
State	Published - Aug 10 2005

Keywords

Coupled cluster wave function
Multi-configurational nature
New indices

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268970500083283

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abstract = "New cumulative indices which describe the configurational structure and the degree of 'multi-configurationality' of the coupled cluster (CC) wave function have been proposed and tested on some model systems. The indices calculated for the coupled cluster wave functions generated with the CCSD (single and double excitations) and CCSDT (single, double, and triple excitations) models were compared with the corresponding values obtained with the full configuration interaction (FCI) method. The test calculations have concerned cases where the multi-reference character of the wave function increases due to bond stretching.",

keywords = "Coupled cluster wave function, Multi-configurational nature, New indices",

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

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AU - Ivanov, Vladimir V.

AU - Lyakh, Dmitry I.

AU - Adamowicz, Ludwik

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Y1 - 2005/8/10

N2 - New cumulative indices which describe the configurational structure and the degree of 'multi-configurationality' of the coupled cluster (CC) wave function have been proposed and tested on some model systems. The indices calculated for the coupled cluster wave functions generated with the CCSD (single and double excitations) and CCSDT (single, double, and triple excitations) models were compared with the corresponding values obtained with the full configuration interaction (FCI) method. The test calculations have concerned cases where the multi-reference character of the wave function increases due to bond stretching.

AB - New cumulative indices which describe the configurational structure and the degree of 'multi-configurationality' of the coupled cluster (CC) wave function have been proposed and tested on some model systems. The indices calculated for the coupled cluster wave functions generated with the CCSD (single and double excitations) and CCSDT (single, double, and triple excitations) models were compared with the corresponding values obtained with the full configuration interaction (FCI) method. The test calculations have concerned cases where the multi-reference character of the wave function increases due to bond stretching.

KW - Coupled cluster wave function

KW - Multi-configurational nature

KW - New indices

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IS - 15-16

ER -

New indices for describing the multi-configurational nature of the coupled cluster wave function

Abstract

Keywords

ASJC Scopus subject areas

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