Double hybrids and time-dependent density functional theory : An implementation and benchmark on charge transfer excited states
© 2020 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 41(2020), 13 vom: 15. Mai, Seite 1242-1251 |
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| Weitere Verfasser: | , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article DFT TD-DFT charge transfer excitations double hybrids |
| Zusammenfassung: | © 2020 Wiley Periodicals, Inc. In this paper we present the implementation and benchmarking of a Time Dependent Density Functional Theory approach in conjunction with Double Hybrid (DH) functionals. We focused on the analysis of their performance for through space charge-transfer (CT) excitations which are well known to be very problematic for commonly used functionals, such as global hybrids.Two different families of functionals were compared, each of them containing pure, hybrid and double-hybrid functionals.The results obtained show that, beside the robustness of the implementation, these functionals provide results with an accuracy comparable to that of adjusted range-separated functionals, with the relevant difference that for DHs no parameter is tuned on specific compounds thus making them more appealing for a general use. Furthermore, the algorithm described and implemented is characterized by the same computational cost scaling as that of the ground state algorithm employed for MP2 and double hybrids |
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| Beschreibung: | Date Revised 03.09.2021 published: Print-Electronic CommentIn: J Comput Chem. 2021 Mar 30;42(8):528-533. - PMID 33415788 Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26170 |