Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

Sergey V. Levchenko, Anna I. Krylov

Research output: Contribution to journalArticlepeer-review

267 Citations (Scopus)

Abstract

The advantages of the equation-of-motion (EOM) spin-flip (SF) coupled-cluster (CC) model with single and double substitutions were studied by applying to cyclobutadiene. The EOM formalism was used for treating a wide range of chemically important situations. A balanced treatment of degenerate electronic configurations present in the target low-spin wave functions was enabled. Excitation and de-excitation operators were expanded over a finite basis set.

Original languageEnglish
Pages (from-to)175-185
Number of pages11
JournalJournal of Chemical Physics
Volume120
Issue number1
DOIs
Publication statusPublished - 1 Jan 2004
Externally publishedYes

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