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acs.jpca.9b03713.pdf | 1.05 MB | Adobe PDF | 見る/開く |
タイトル: | Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model |
著者: | Nishimoto, Yoshio https://orcid.org/0000-0001-5581-4712 (unconfirmed) |
著者名の別形: | 西本, 佳央 |
発行日: | 5-Jul-2019 |
出版者: | American Chemical Society |
誌名: | Journal of Physical Chemistry A |
巻: | 123 |
号: | 26 |
開始ページ: | 5649 |
終了ページ: | 5659 |
抄録: | 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. |
著作権等: | 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. 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'. This is not the published version. Please cite only the published version. 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。 |
URI: | http://hdl.handle.net/2433/243214 |
DOI(出版社版): | 10.1021/acs.jpca.9b03713 |
PubMed ID: | 31150233 |
出現コレクション: | 学術雑誌掲載論文等 |
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