A general state-selective multireference coupled-cluster algorithm

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208 Citations (Scopus)

Abstract

A state selective multireference coupled-cluster (MRCC) algorithm was presented. The coupled-cluster equations were generated in terms of antisymmetrized diagrams. The algebraic expressions were factorized and contractions between cluster amplitudes and intermediates were evaluated by string based algorithm. Several test calculations on systems was demonstrated which required a multireference description.

Original languageEnglish
Pages (from-to)980-990
Number of pages11
JournalJournal of Chemical Physics
Volume117
Issue number3
DOIs
Publication statusPublished - Jul 15 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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