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Three-state conical intersection optimization methods: development and implementation at QM/MM level

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Abstract

Two-state conical intersection optimization methods at both QM and QM/MM levels have been extensively implemented in many commercial and noncommercial packages in the past decade. In contrast, three-state conical intersection optimization methods are less concerned, in particular the QM/MM-based ones. In this work, we have developed a penalty function-based three-state conical intersection optimization approach in the framework of the QM/MM method. We first present the fundamental formulation of this approach, and its algorithm and implementation in our package; then, we have carried out several pilot applications on molecular systems in vacuo and aqueous solution to demonstrate the efficiency of our implemented method. Our current developments enable efficient determination of three-state conical intersection structures of molecules in solution and biological systems, which is at the heart of understanding the photophysical and photochemical mechanisms of large systems at the atomistic level.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (21522302 and 21520102005); G. C. is also grateful for financial support from the “Recruitment Program of Global Youth Experts” and “Fundamental Research Funds for Central Universities.”

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Authors and Affiliations

  1. Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing, 100875, China

    Xiang-Yang Liu, Ganglong Cui & Wei-Hai Fang

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  1. Xiang-Yang Liu
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  2. Ganglong Cui
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  3. Wei-Hai Fang
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Correspondence to Ganglong Cui or Wei-Hai Fang.

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Liu, XY., Cui, G. & Fang, WH. Three-state conical intersection optimization methods: development and implementation at QM/MM level. Theor Chem Acc 136, 8 (2017). https://doi.org/10.1007/s00214-016-2029-z

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