Assessment of range-separated exchange functionals and nonempirical functional tuning for calculating the static second hyperpolarizabilities of streptocyanines
© 2017 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 38(2017), 9 vom: 05. Apr., Seite 594-600 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't RSE functionals cyanines optimal IP-tuning second hyperpolarizabilities |
| Zusammenfassung: | © 2017 Wiley Periodicals, Inc. DFT method can severely overestimate the response properties for π-conjugation systems. The range-separated exchange and recently developed optimal IP-tuning process are evaluated on the prediction of static second hyperpolarizabilities of streptocyanines of increasing molecular length. The finite field results have shown that the exact exchange at midium and long distance can relieve only a part of the overshooting but still beyond satisfaction. The exact exchange at short distance has the oppsite effects showing the failure of converntional hGGA. The optimal tuned range-separated exchange functionals show little improvements performing worse than the default ones. Importantly, the electronic structure-property relationship, bond order alternation-γ, is not well established with DFT method. © 2017 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 26.11.2018 Date Revised 26.11.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24716 |