Basis sets for the calculation of core-electron binding energies

Hanson-Heine, Magnus W.D. and George, Michael W. and Besley, Nicholas A. (2018) Basis sets for the calculation of core-electron binding energies. Chemical Physics Letters, 699 . pp. 279-285. ISSN 0009-2614

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Abstract

Core-electron binding energies (CEBEs) computed within a !self-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.

Item Type: Article
Keywords: Core electron binding energies, basis set, x-ray photoelectron spectroscopy, density functional theory
Schools/Departments: University of Nottingham Ningbo China > Faculty of Science and Engineering > Department of Chemical and Environmental Engineering
University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: 10.1016/j.cplett.2018.03.066
Depositing User: Smith, Ruth
Date Deposited: 16 Apr 2018 09:38
Last Modified: 17 Apr 2018 14:46
URI: http://eprints.nottingham.ac.uk/id/eprint/51136

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