State-selective optimization of multiconfigurational spin-coupled wavefunctions

FR Manby, G Doggett*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

4 Citations (Scopus)

Abstract

The state-selective single-configurational N-electron spin-coupled formalism of Fletcher et al is presented in a multiconfigurational form and applied to the ground state and singly excited S-1.3 states of Be. The method retains the key benefits of the original formulation, particularly in the way that the state is specified by N integers, whilst allowing for the inclusion of angular correlation.

Original languageEnglish
Pages (from-to)949-962
Number of pages14
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume31
Issue number5
Publication statusPublished - 14 Mar 1998

Keywords

  • REPRESENTATIONS
  • SPECTRA
  • DOUBLE-EXCITATION
  • EXCITED-STATES
  • BERYLLIUM
  • ENERGY
  • HELIUM
  • ELECTRONIC WAVE-FUNCTIONS
  • ALGORITHM
  • VALENCE-BOND CALCULATIONS

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