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dc.contributor.author | Nishimoto, Yoshio | en |
dc.contributor.alternative | 西本, 佳央 | ja |
dc.date.accessioned | 2019-07-26T05:43:17Z | - |
dc.date.available | 2019-07-26T05:43:17Z | - |
dc.date.issued | 2019-07-05 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.issn | 1520-5215 | - |
dc.identifier.uri | http://hdl.handle.net/2433/243214 | - |
dc.description.abstract | In this study, excited-state free energies and geometries were efficiently evaluated using a linear-response time-dependent long-range-corrected density-functional tight-binding method integrated with the polarizable continuum model (TD-LC-DFTB2/PCM). Although the LC-DFTB method required the evaluation of the exchange-type term, which was moderately computationally expensive, a single evaluation of the excited-state gradient for a system consisting of more than 1000 atoms in a vacuum was completed within 30 min using one CPU core. Benchmark calculations were conducted for 3-hydroxyflavone, which exhibits dual emission: the absorption and enol-form emission wavelengths calculated by TD-LC-DFTB2/PCM agreed well with those predicted based on the density functional theory using a long-range corrected functional; however, there was a large error in the predicted keto-form emission wavelength. Further benchmark calculations for more than 20 molecules indicated that the conventional TD-DFTB method underestimated the absorption and 0–0 transition energies compared with those which were measured experimentally, whereas the TD-LC-DFTB2 method systematically overestimated these metrics. Nevertheless, the agreement of the results of the TD-LC-DFTB2 method with those obtained by the CAM-B3LYP method demonstrates the potential of the TD-LC-DFTB2/PCM method. Moreover, changing the range separation parameter to 0.15 minimized this deviation. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | en |
dc.rights | This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry A, copyright © American Chemical Society after peer review. To access the final edited and published work, see https://doi.org/10.1021/acs.jpca.9b03713. | en |
dc.rights | The full-text file will be made open to the public on 31 May 2020 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. | en |
dc.rights | This is not the published version. Please cite only the published version. | en |
dc.rights | この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 | ja |
dc.title | Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.jtitle | Journal of Physical Chemistry A | - |
dc.identifier.volume | 123 | - |
dc.identifier.issue | 26 | - |
dc.identifier.spage | 5649 | - |
dc.identifier.epage | 5659 | - |
dc.relation.doi | 10.1021/acs.jpca.9b03713 | - |
dc.textversion | author | - |
dc.address | Fukui Institute for Fundamental Chemistry, Kyoto University | en |
dc.identifier.pmid | 31150233 | - |
dcterms.accessRights | open access | - |
datacite.date.available | 2020-05-31 | - |
datacite.awardNumber | 17K14436 | - |
jpcoar.funderName | 日本学術振興会 | ja |
jpcoar.funderName.alternative | Japan Society for the Promotion of Science (JSPS) | en |
出現コレクション: | 学術雑誌掲載論文等 |
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