Dissociation of the fluorine molecule: CASCCSD method and other many-particle models

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

doi:10.1002/qua.21113

Dissociation of the fluorine molecule: CASCCSD method and other many-particle models

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

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

32 Scopus citations

Abstract

The recently developed CAS(n, m)CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F₂. The results of the CASCCSD calculations are compared with the results obtained using the CR-CCSD method, the RMR-CCSD method, and other approaches. We demonstrate that among the methods compared CAS(n, m)CCSD provides the most accurate solution for the whole dissociation path in comparison with the full CI (FCI) results.

Original language	English (US)
Pages (from-to)	2875-2880
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	106
Issue number	14
DOIs	https://doi.org/10.1002/qua.21113
State	Published - Nov 15 2006

Keywords

Bond dissociation
Coupled-cluster method
Multi-refrence theory
Potential energy surface (PES)
State-specific approach

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.21113

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title = "Dissociation of the fluorine molecule: CASCCSD method and other many-particle models",

abstract = "The recently developed CAS(n, m)CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F2. The results of the CASCCSD calculations are compared with the results obtained using the CR-CCSD method, the RMR-CCSD method, and other approaches. We demonstrate that among the methods compared CAS(n, m)CCSD provides the most accurate solution for the whole dissociation path in comparison with the full CI (FCI) results.",

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T2 - CASCCSD method and other many-particle models

AU - Ivanov, Vladimir V.

AU - Adamowicz, Ludwik

AU - Lyakh, Dmitry I.

PY - 2006/11/15

Y1 - 2006/11/15

N2 - The recently developed CAS(n, m)CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F2. The results of the CASCCSD calculations are compared with the results obtained using the CR-CCSD method, the RMR-CCSD method, and other approaches. We demonstrate that among the methods compared CAS(n, m)CCSD provides the most accurate solution for the whole dissociation path in comparison with the full CI (FCI) results.

AB - The recently developed CAS(n, m)CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F2. The results of the CASCCSD calculations are compared with the results obtained using the CR-CCSD method, the RMR-CCSD method, and other approaches. We demonstrate that among the methods compared CAS(n, m)CCSD provides the most accurate solution for the whole dissociation path in comparison with the full CI (FCI) results.

KW - Bond dissociation

KW - Coupled-cluster method

KW - Multi-refrence theory

KW - Potential energy surface (PES)

KW - State-specific approach

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JF - International Journal of Quantum Chemistry

IS - 14

ER -

Dissociation of the fluorine molecule: CASCCSD method and other many-particle models

Abstract

Keywords

ASJC Scopus subject areas

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