Basis sets for the calculation of core-electron binding energies

Magnus W.D. Hanson-Heine, Michael W. George, Nicholas A. Besley

Research output: Journal PublicationArticlepeer-review

20 Citations (Scopus)

Abstract

Core-electron binding energies (CEBEs) computed within a Δself-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

Original languageEnglish
Pages (from-to)279-285
Number of pages7
JournalChemical Physics Letters
Volume699
DOIs
Publication statusPublished - May 2018

Keywords

  • Basis set
  • Core-electron binding energies
  • Density functional theory
  • X-ray photoelectron spectroscopy

ASJC Scopus subject areas

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

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