Orthogonality constrained excited states

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Equations for excited states are derived by considering the variational problem subject to the constraint of orthogonality to a given ground state. The resulting equations can be applied to obtain optimal excited sate wave functions that remain orthogonal to multiconfigurational ground states.

Original languageEnglish
Pages (from-to)120-126
Number of pages7
JournalChemical Physics Letters
Volume325
Issue number1-3
Publication statusPublished - Jul 21 2000

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orthogonality
Excited states
Ground state
ground state
Wave functions
excitation
wave functions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Orthogonality constrained excited states. / Surján, P.

In: Chemical Physics Letters, Vol. 325, No. 1-3, 21.07.2000, p. 120-126.

Research output: Contribution to journalArticle

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