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Basis sets for the calculation of core-electron binding energies

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

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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.

Journal Article Type Article
Publication Date May 31, 2018
Journal Chemical Physics Letters
Print ISSN 0009-2614
Electronic ISSN 0009-2614
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 699
APA6 Citation Hanson-Heine, M. W., George, M. W., & Besley, N. A. (2018). Basis sets for the calculation of core-electron binding energies. Chemical Physics Letters, 699, https://doi.org/10.1016/j.cplett.2018.03.066
DOI https://doi.org/10.1016/j.cplett.2018.03.066
Keywords Core electron binding energies, basis set, x-ray photoelectron spectroscopy, density functional theory
Publisher URL https://www.sciencedirect.com/science/article/pii/S0009261418302616
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by-nc-nd/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by-nc-nd/4.0





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