Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis

So Hirata, Marcel Nooijen, Ireneusz Grabowski, Rodney J. Bartlett

Research output: Contribution to journalArticle

Abstract

A determinantal analysis based on the combined coupled-cluster (CC) or equation-of-motion-coupled cluster (EOM-CC) and Rayleigh-Schrodinger perturbation theory was used to develop a program capable of computing CC or EOM-CC energies at any perturbation order. The perturbative expansion of a similarity-transformed Hamiltonian was performed to the total energies of ground & excited states. The analysis clearly outdated the coupled-cluster single and double (CCSD) excitation theory.

Original languageEnglish (US)
Pages (from-to)3919-3928
Number of pages10
JournalJournal of Chemical Physics
Volume114
Issue number9
DOIs
StatePublished - Mar 1 2001
Externally publishedYes

ASJC Scopus subject areas

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

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