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Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries
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Title: | Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries |
Authors: | Harabuchi, Yu Browse this author | Taketsugu, Tetsuya Browse this author →KAKEN DB | Maeda, Satoshi Browse this author →KAKEN DB |
Keywords: | Conical intersection | Artificial force induced reaction | Gradient projection | Global reaction route mapping | Benzene | Naphthalene |
Issue Date: | 16-Apr-2017 |
Publisher: | Elsevier |
Journal Title: | Chemical physics letters |
Volume: | 674 |
Start Page: | 141 |
End Page: | 145 |
Publisher DOI: | 10.1016/j.cplett.2017.02.069 |
Abstract: | We report a new approach to search for structures of minimum energy conical intersection (MECIs) automatically. Gradient projection (GP) method and single component artificial force induced reaction (SC-AFIR) method were combined in the present approach. As case studies, MECIs of benzene and naphthalene between their ground and first excited singlet electronic states (S-0/S-1-MECIs) were explored. All S-0/S-1-MECIs reported previously were obtained automatically. Furthermore, the number of force calculations was reduced compared to the one required in the previous search. Improved convergence in a step in which various geometrical displacements are induced by SC-AFIR would contribute to the cost reduction. (C) 2017 Elsevier B.V. All rights reserved. |
Rights: | ©2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | http://creativecommons.org/licenses/by-nc-nd/4.0/ |
Type: | article (author version) |
URI: | http://hdl.handle.net/2115/72708 |
Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 原渕 祐
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