期刊
CHEMICAL PHYSICS LETTERS
卷 699, 期 -, 页码 279-285出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.03.066
关键词
Core-electron binding energies; Basis set; X-ray photoelectron spectroscopy; Density functional theory
资金
- Engineering and Physical Sciences Research Council [EP/N002148/1]
- EPSRC [EP/N002148/1] Funding Source: UKRI
Core-electron binding energies (CEBEs) computed within a Dself-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. (C) 2018 Elsevier B.V. All rights reserved.
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