Basis sets for the calculation of core-electron binding energies

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

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.

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

• Journal Article Type: Article
• Acceptance Date: Mar 27, 2018
• Online Publication Date: Mar 29, 2018
• Publication Date: May 31, 2018
• Deposit Date: Apr 16, 2018
• Publicly Available Date: Mar 30, 2019
• Journal: Chemical Physics Letters
• Print ISSN: 0009-2614
• Electronic ISSN: 0009-2614
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 699
• 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
• Public URL: https://nottingham-repository.worktribe.com/output/935800
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S0009261418302616