Optimized second‐order correlation orbital manifold for single excitations in the coupled‐cluster method

Research output: Contribution to journalArticle

Abstract

The sum of the second‐ and fourth‐order Hylleraas functionals and the Newton–Raphson optimization technique have been used to optimize a manifold of first‐ and second‐order correlation orbitals (FOCOS and SOCOS) for the spin‐restricted Hartree–Fock (RHF) wave function. The correlation orbitals are linear combinations of the RHF virtual orbitals. The computational implementation of the new method is discussed and a numerical application to a simple model system is presented to illustrate the capabilities of the proposed methodology.

Original languageEnglish (US)
Pages (from-to)71-80
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume40
Issue number25 S
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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