CASCCD: coupled-cluster method with double excitations and the CAS reference

Vladimir V. Ivanov; Ludwik Adamowicz

doi:10.1063/1.481547

CASCCD: coupled-cluster method with double excitations and the CAS reference

Vladimir V. Ivanov
, Ludwik Adamowicz

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

73 Scopus citations

Abstract

A new state-specific coupled-cluster method, the CASCCD, was developed. Algebraic expressions for the energy and amplitude equations were derived and represented with a diagrammatic technique. By performing numerical tests, it was proven that the method is capable of correctly describing the stretching process in systems which separate into open-shell fragments.

Original language	English (US)
Pages (from-to)	9258-9268
Number of pages	11
Journal	Journal of Chemical Physics
Volume	112
Issue number	21
DOIs	https://doi.org/10.1063/1.481547
State	Published - 2000

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "CASCCD: coupled-cluster method with double excitations and the CAS reference",

abstract = "A new state-specific coupled-cluster method, the CASCCD, was developed. Algebraic expressions for the energy and amplitude equations were derived and represented with a diagrammatic technique. By performing numerical tests, it was proven that the method is capable of correctly describing the stretching process in systems which separate into open-shell fragments.",

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year = "2000",

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T2 - coupled-cluster method with double excitations and the CAS reference

AU - Ivanov, Vladimir V.

AU - Adamowicz, Ludwik

PY - 2000

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AB - A new state-specific coupled-cluster method, the CASCCD, was developed. Algebraic expressions for the energy and amplitude equations were derived and represented with a diagrammatic technique. By performing numerical tests, it was proven that the method is capable of correctly describing the stretching process in systems which separate into open-shell fragments.

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U2 - 10.1063/1.481547

DO - 10.1063/1.481547

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EP - 9268

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

ER -

CASCCD: coupled-cluster method with double excitations and the CAS reference

Abstract

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