Basis sets for the calculation of core-electron binding energies
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...
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| Format: | Article |
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Elsevier
2018
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| Online Access: | https://eprints.nottingham.ac.uk/51136/ |
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| author | Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. |
| author_facet | Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. |
| author_sort | Hanson-Heine, Magnus W.D. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T20:19:34Z |
| format | Article |
| id | nottingham-51136 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T20:19:34Z |
| publishDate | 2018 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-511362020-05-04T19:39:06Z https://eprints.nottingham.ac.uk/51136/ Basis sets for the calculation of core-electron binding energies Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. 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. Elsevier 2018-05-31 Article PeerReviewed Hanson-Heine, Magnus W.D., 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 Core electron binding energies basis set x-ray photoelectron spectroscopy density functional theory https://www.sciencedirect.com/science/article/pii/S0009261418302616 doi:10.1016/j.cplett.2018.03.066 doi:10.1016/j.cplett.2018.03.066 |
| spellingShingle | Core electron binding energies basis set x-ray photoelectron spectroscopy density functional theory Hanson-Heine, Magnus W.D. George, Michael W. Besley, Nicholas A. Basis sets for the calculation of core-electron binding energies |
| title | Basis sets for the calculation of core-electron binding
energies |
| title_full | Basis sets for the calculation of core-electron binding
energies |
| title_fullStr | Basis sets for the calculation of core-electron binding
energies |
| title_full_unstemmed | Basis sets for the calculation of core-electron binding
energies |
| title_short | Basis sets for the calculation of core-electron binding
energies |
| title_sort | basis sets for the calculation of core-electron binding
energies |
| topic | Core electron binding energies basis set x-ray photoelectron spectroscopy density functional theory |
| url | https://eprints.nottingham.ac.uk/51136/ https://eprints.nottingham.ac.uk/51136/ https://eprints.nottingham.ac.uk/51136/ |