Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 39(2018), 28 vom: 30. Okt., Seite 2378-2384 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2018
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article HOMO LUMO electron affinity fundamental gap ionization potential long-range corrected hybrid functionals non-empirically tuning scheme range-separation parameter |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. Non-empirically tuning the range-separation parameter (ω) of long-range corrected (LC) hybrid functionals in improving the accuracy of vertical ionization potentials (IPs), vertical electron affinities (EAs), and fundamental gaps (FGs) is investigated. Use of default ω values gives the best overall property predictions employing the Δ self-consistent field (ΔSCF) approach, if sufficiently large basis set is used. Upon tuning, IP (HOMO) (i.e., the IP estimated from the negative of HOMO energy via DFT Koopmans' theorem) with the IP (ΔSCF) (i.e., the IP obtained from the ΔSCF approach) the accuracy of IP (HOMO) significantly improves however a reciprocal phenomenon is not observed. An interesting observation is that EA (LUMO) (i.e., the EA estimated from the negative of LUMO energy) is more accurate than EA (ΔSCF), if the ω value is in the range of 0.30 to 0.50 bohr-1 . © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 20.11.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25575 |