Automated generation of coupled-cluster diagrams

Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference

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

Research output: Contribution to journalArticle

71 Citations (Scopus)

Abstract

An algorithm for generation of the spin-orbital diagrammatic representation, the corresponding algebraical formulas, and the computer code of the coupled-cluster (CC) method with an arbitrary level of the electronic excitations has been developed. The method was implemented in the general case as well as for specific application in the state-specific multireference coupled-cluster theory (SSMRCC) based on the concept of a "formal reference state." The algorithm was tested in SSMRCC calculations describing dissociation of a single bond and in calculations describing simultaneous dissociation of two single bonds - the problem requiring up to six-particle excitations in the CC operator.

Original languageEnglish (US)
Article number024108
JournalThe Journal of Chemical Physics
Volume122
Issue number2
DOIs
StatePublished - 2005

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diagrams
dissociation
excitation
computer programs
operators
orbitals
single bond
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "An algorithm for generation of the spin-orbital diagrammatic representation, the corresponding algebraical formulas, and the computer code of the coupled-cluster (CC) method with an arbitrary level of the electronic excitations has been developed. The method was implemented in the general case as well as for specific application in the state-specific multireference coupled-cluster theory (SSMRCC) based on the concept of a {"}formal reference state.{"} The algorithm was tested in SSMRCC calculations describing dissociation of a single bond and in calculations describing simultaneous dissociation of two single bonds - the problem requiring up to six-particle excitations in the CC operator.",
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AB - An algorithm for generation of the spin-orbital diagrammatic representation, the corresponding algebraical formulas, and the computer code of the coupled-cluster (CC) method with an arbitrary level of the electronic excitations has been developed. The method was implemented in the general case as well as for specific application in the state-specific multireference coupled-cluster theory (SSMRCC) based on the concept of a "formal reference state." The algorithm was tested in SSMRCC calculations describing dissociation of a single bond and in calculations describing simultaneous dissociation of two single bonds - the problem requiring up to six-particle excitations in the CC operator.

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