HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >

Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries

This item is licensed under: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Files in This Item:
GPSC.rev1.MS.7219.sm.pdf632.42 kBPDFView/Open
supplementary material.docx48.2 kBMicrosoft Word XMLView/Open
Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/72708

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)

Submitter: 原渕 祐

Export metadata:

OAI-PMH ( junii2 , jpcoar )

MathJax is now OFF:


 

 - Hokkaido University