Accurate calculation of core-electron binding energies: Multireference perturbation treatment

Soichi Shirai, Satoru Yamamoto, Shi Aki Hyodo

Research output: Contribution to journalReview article

20 Citations (Scopus)

Abstract

The determination of core-electron binding energies (CEBE) of atoms and molecules, was described using multireference perturbation theory (MRPT) with multiconfigurational self-consistent field (MCSCF) reference functions. The orbital relaxations in a core-ionized state and electron correlation were considered in a conventional MCSCF-MRPT procedure. The target core ionized state was directly optimized as an excited state and this treatment completely prevented a variational collapse, in the MCSCF calculation. The results show that CEBE can be applied to higher angular momentum orbitals by including spin-orbit coupling.

Original languageEnglish
Pages (from-to)7586-7594
Number of pages9
JournalJournal of Chemical Physics
Volume121
Issue number16
DOIs
Publication statusPublished - Oct 22 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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