Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone

Péter G. Szalay, Rodney J. Bartlett

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

Recently, the coupled cluster method has been generalized to a two-determinant reference (TD-CC method) applicable to open-shell singlet states. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The implementation has been carried out in the ACES II many-body ab initio program system. The new method was first applied to the 1Bu state of butadiene and several excited states of ozone. We report geometries and one-electron properties for those states.

Original languageEnglish
Pages (from-to)4936-4944
Number of pages9
JournalThe Journal of Chemical Physics
Volume101
Issue number6
DOIs
Publication statusPublished - Jan 1 1994

ASJC Scopus subject areas

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

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