Higher excitations in coupled-cluster theory

Research output: Contribution to journalArticle

537 Citations (Scopus)

Abstract

An algorithm was developed to solve coupled-cluster (CC) equations which can handle any type of CC wave function including all excitations up to a given level. CC diagrams were generated and factorized by the algorithm to minimize operation count and storage requirement of CC calculations by optimal definition of intermediates. A string-based algorithm was used to evaluate contractions between cluster amplitude and intermediates.

Original languageEnglish
Pages (from-to)2945-2954
Number of pages10
JournalThe Journal of Chemical Physics
Volume115
Issue number7
DOIs
Publication statusPublished - Aug 15 2001

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excitation
Wave functions
contraction
strings
diagrams
wave functions
requirements

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Higher excitations in coupled-cluster theory. / Kállay, M.; Surján, P.

In: The Journal of Chemical Physics, Vol. 115, No. 7, 15.08.2001, p. 2945-2954.

Research output: Contribution to journalArticle

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