Towards a spin-adapted coupled-cluster theory for high-spin open-shell states

Miriam Heckert, Oliver Heun, Jürgen Gauss, P. Szalay

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

A spin-adapted coupled-cluster (SA-CC) scheme based on the additional consideration of spin constraints is proposed for the quantum chemical treatment of high-spin open-shell cases. Its computational feasibility is demonstrated via a pilot implementation within the singles and doubles approximation. Test calculations indicate that the suggested SA-CC scheme provides results of similar accuracy as the more traditional schemes without spin adaptation.

Original languageEnglish
Article number124105
JournalThe Journal of Chemical Physics
Volume124
Issue number12
DOIs
Publication statusPublished - 2006

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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Towards a spin-adapted coupled-cluster theory for high-spin open-shell states. / Heckert, Miriam; Heun, Oliver; Gauss, Jürgen; Szalay, P.

In: The Journal of Chemical Physics, Vol. 124, No. 12, 124105, 2006.

Research output: Contribution to journalArticle

Heckert, Miriam ; Heun, Oliver ; Gauss, Jürgen ; Szalay, P. / Towards a spin-adapted coupled-cluster theory for high-spin open-shell states. In: The Journal of Chemical Physics. 2006 ; Vol. 124, No. 12.
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