### 抜粋

Minimum-energy conical intersection (MECI) geometries play an important role in photophysics, photochemistry, and photobiology. In a previous study [Nakai et al., J. Phys. Chem. A 122, 8905 (2018)], frozen orbital analysis at the MECI geometries between the ground and first electronic excited states (S_{0}/S_{1} MECI), which considers the main configurations contributing to the excitation, inductively clarified two controlling factors. First, the exchange integral between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) approximately becomes zero. Second, the HOMO-LUMO gap becomes close to the HOMO-LUMO Coulomb integral. This study applies the controlling factors to the penalty function method, which is the standard MECI optimization technique, and minimizes the energy average of the two states with the constraint that the energy gap between the states vanishes. Numerical assessments clarified that the present method could obtain the S_{0}/S_{1} MECI geometries more efficiently than the conventional one.

元の言語 | English |
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記事番号 | 144108 |

ジャーナル | Journal of Chemical Physics |

巻 | 152 |

発行部数 | 14 |

DOI | |

出版物ステータス | Published - 2020 4 14 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

## フィンガープリント Unveiling controlling factors of the S<sub>0</sub>/S<sub>1</sub> minimum energy conical intersection (2): Application to penalty function method' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

## これを引用

_{0}/S

_{1}minimum energy conical intersection (2): Application to penalty function method.

*Journal of Chemical Physics*,

*152*(14), [144108]. https://doi.org/10.1063/1.5142592