Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes
Copyright © 2014 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 35(2014), 25 vom: 30. Sept., Seite 1809-14 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article density functional theory electron paramagnetic resonance g-tensor locally dense basis sets transition metals |
| Zusammenfassung: | Copyright © 2014 Wiley Periodicals, Inc. We present a detailed study of the basis set dependence of electronic g-tensors for transition metal complexes calculated using Kohn-Sham density functional theory. Focus is on the use of locally dense basis set schemes where the metal is treated using either the same or a more flexible basis set than used for the ligand sphere. The performance of all basis set schemes is compared to the extrapolated complete basis set limit results. Furthermore, we test the performance of the aug-cc-pVTZ-J basis set developed for calculations of NMR spin-spin and electron paramagnetic resonance hyperfine coupling constants. Our results show that reasonable results can be obtain when using small basis sets for the ligand sphere, and very accurate results are obtained when an aug-cc-pVTZ basis set or similar is used for all atoms in the complex |
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| Beschreibung: | Date Completed 11.05.2015 Date Revised 21.08.2014 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23688 |