Optimized virtual orbital space (OVOS) in coupled-cluster calculations

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

The optimized virtual orbital space (OVOS) method is described from the perspective of several developments that have occurred since the method was originally introduced 25 years ago during the author's postdoctoral stay in the research group of Rod Bartlett. We describe the OVOS approach in the context of the restricted Hartree-Fock (RHF), unrestricted HF (UHF), and multi-configuration self-consistent field (MCSCF) methods used to generate the reference zero-order wave function for the OVOS calculations.

Original languageEnglish (US)
Pages (from-to)3105-3112
Number of pages8
JournalMolecular Physics
Volume108
Issue number21-23
DOIs
StatePublished - Nov 10 2010

Keywords

  • active orbital space
  • couple-cluster method

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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