Computing coupled-cluster wave functions with arbitrary excitations

Research output: Contribution to journalArticle

119 Citations (Scopus)

Abstract

An algorithm was developed for the solution of the coupled-cluster (CC) equations. The resulting algorithm is an analog of the 2×2 Jacobi rotation technique in the matrix diagonalization problem. The algorithm can eliminate the need to convert CC amplitudes to configuration interaction (CI) coefficients.

Original languageEnglish
Pages (from-to)1359-1365
Number of pages7
JournalThe Journal of Chemical Physics
Volume113
Issue number4
DOIs
Publication statusPublished - Jul 2000

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Wave functions
wave functions
excitation
configuration interaction
analogs
coefficients

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computing coupled-cluster wave functions with arbitrary excitations. / Kállay, M.; Surján, P.

In: The Journal of Chemical Physics, Vol. 113, No. 4, 07.2000, p. 1359-1365.

Research output: Contribution to journalArticle

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