An efficient method for the calculation of generalized overlap amplitudes for core photoelectron shake-up spectra

Hans Ågren*, Hans Jørgen Aa Jensen

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Using a Gelfand-Tsetlin N-electron basis and a graphical unitary group approach, an efficient method is derived for the calculation of generalized overlap amplitudes of the formX(n) p = < Ψ(n))(N-1) |ψap(0) (N) >, whereψ(n)(N-1) and ψ(0)(N) denote complete active space wavefunctions and p is a core orbital index. Using this method the computational effort to obtain X n p is negligible compared to the wavefunction optimization.

Original languageEnglish
JournalChemical Physics Letters
Volume137
Issue number5
Pages (from-to)431-436
Number of pages6
ISSN0009-2614
DOIs
Publication statusPublished - 26. Jun 1987

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