State-selective multi-reference coupled-cluster theory using multi-configuration self-consistent-field orbitals. A model study on H8

Piotr Piecuch, Ludwik Adamowicz

Research output: Contribution to journalArticle

63 Scopus citations

Abstract

The recently developed state-selective (SS) multi-reference (MR) coupled-cluster (CC) method is applied to a prototype molecular system composed of eight hydrogen atoms. To obtain a better description of the zeroth-order wavefunction in the quasidegenerate region, we employ orbitals resulting from the complex active space multi-configurational self-consistent-field (MC SCF) optimization. Comparison with the results obtained using the ground-state restricted Hartree-Fock SCF orbitals indicates invariant character of the SS CC theory with respect to the orbital choice, contrary to the behavior of the Hilbert-space state-universal MR CC method.

Original languageEnglish (US)
Pages (from-to)121-128
Number of pages8
JournalChemical Physics Letters
Volume221
Issue number1-2
DOIs
StatePublished - Apr 15 1994

ASJC Scopus subject areas

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

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