State-selective core-optimized spin-coupled theory

SJ McNicholas*, FR Manby

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

Abstract

The first core-optimized spin-coupled description of excited states is presented, based on the core-optimized spin-coupled theory of Gerratt and co-workers and the state-selective spin-coupled theory of Doggett et al. The approach realizes for excited states, for which Gerratt propounded for the ground state, a fully variational description with a single configuration of nonorthogonal orbitals and core orbitals. The model is applied to the S-1(e) states of Be and to three low-lying states of Be-2(+): X(2)Sigma(u)(+), and 1,2(2)Pi(u). The extension of the model to resonance states and the core-optimization of multi-configurational excited-state wave functions is discussed. (C) 1999 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)97-102
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume74
Issue number2
Publication statusPublished - 5 Aug 1999

Keywords

  • ELECTRONIC-STRUCTURE
  • state-selective
  • 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL
  • excited state
  • VALENCE-BOND THEORY
  • CYCLOBUTADIENE
  • spin-coupled
  • WAVE-FUNCTIONS
  • core-optimized
  • beryllium

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