Inputs and Molecular structure for Dynamics of Vibrational Coupled Intersystem Crossing

This repository contains the inputs and molecular structures used in the calculations of the project Dynamics of Vibrational Coupled Intersystem Crossing in State-of-the-Art Organic Optoelectronic Materials. The files used in this work were organized into the following sections:

HSO: contains the input files for the calculation of spin-orbit coupling of the molecules in groups I, II, III, and IV. These geometries were taken from the Reorganization_Energy_and_Singlet_Triplet_Energies folder, following the scheme in Figure 2 of the main article.

HSO_and_NTO_frozen_scan_Y6_and_IT4Cl: contains the input files for the Y6 and IT-4Cl molecules with geometries where the dihedral angle (fixed) is rotated to 90°,110°, and 140°.

IT4Cl_frozen_scan: contains the input files for the IT-4Cl molecule for fixed angles of 60°, 70°, 90°, 100°, 130°, 150°, 160°, and 170°, in the geometry of the first singlet excited state.

NTO: contains the input files for the Natural Transition Orbitals of the molecules in groups I, II, III, and IV. These geometries were taken from the Reorganization_Energy_and_Singlet_Triplet_Energies folder, following the scheme in Figure 2 of the article.

Relaxed_Scan_S1_IT4Cl: contains the input files for the relaxed scan from 0° to 180° for the IT-4Cl molecule.

Relaxed_Scan_S1_Y6: contains the input files for the relaxed scan from 0° to 180° for the Y6 molecule.

Reorganization_Energy_and_Singlet_Triplet_Energies: contains the input files for the calculation of the reorganization energy from the singlet state to the triplet state for the molecules in groups I, II, III, and IV.

Y6_frozen_scan: contains the input files for the Y6 and IT-4Cl molecules with geometries where the dihedral angle is rotated to 60°, 65°, 70°, 90°, 110°, 120°, 140°, 150°, and 160°, in the geometry of the first singlet excited state.

Authors

João Paulo Araújo Souzaa,b

Leandro Benattoc

Graziâni Candiottoc

Luana Woukb

Marlus Koehlera

Institutions

aDepartment of Physics, Federal University of Paraná, 81531-980, Curitiba, PR, Brazil. UFPRbInstitute of Physics, University of Brasília, 70919-970, Brasília-DF, Brazil. UnBbInstitute of Physics, Federal University of Rio de Janeiro, 21941-909, Rio de Janeiro-RJ, Brazil. UFRJ

Acknowledgements

The authors acknowledge financial support from Coordenação de Aperfeiçoamento de Pessoal do Nível Superior (CAPES-Brazil) Finance Code 001, CNPq (grant 381113/2021-3) and LCNano/SisNANO 2.0 (grant 442591/2019-5), INCT - Carbon Nanomaterials, INCT - Materials Informatics. L.B. (grant E-26/202.091/2022 process 277806) and G.C. (grant E-26/200.627/2022 and E-26/210.391/2022 process 271814) are greatfully for financial support from FAPERJ. The authors also acknowledge the computational support of Laboratório Central de Processamento de Alto Desempenho - LCPAD, Núcleo Avançado de Computaçãao de Alto Desempenho (NACAD/COPPE/UFRJ), Sistema Nacional de Processamento de Alto Desempenho (SINAPAD) and Centro Nacional de Processamento de Alto Desempenho em São Paulo (CENAPAD-SP). J.P.A.S (Project 406079/2022-6 and process 169407/2023-3) are greatfully for financial support from Instituto Nacional de Ciência e Tecnologia de nanomaterias para a vida - NanoVida.

本仓库收录了「先进有机光电材料中振动耦合系间窜越动力学」项目计算所需的输入文件与分子结构。本研究使用的文件按如下模块组织：

HSO：收录第I、II、III、IV组分子的自旋轨道耦合（spin-orbit coupling）计算输入文件。相关几何构型取自Reorganization_Energy_and_Singlet_Triplet_Energies文件夹，遵循主论文中图2的实验方案。

HSO_and_NTO_frozen_scan_Y6_and_IT4Cl：收录Y6与IT-4Cl分子的输入文件，对应几何构型中二面角（固定）分别旋转至90°、110°与140°。

IT4Cl_frozen_scan：收录IT-4Cl分子在第一单重激发态几何构型下，二面角固定为60°、70°、90°、100°、130°、150°、160°与170°的输入文件。

NTO：收录第I、II、III、IV组分子的自然跃迁轨道（Natural Transition Orbitals, NTO）计算输入文件。相关几何构型取自Reorganization_Energy_and_Singlet_Triplet_Energies文件夹，遵循主论文中图2的实验方案。

Relaxed_Scan_S1_IT4Cl：收录IT-4Cl分子从0°到180°的弛豫扫描（relaxed scan）输入文件。

Relaxed_Scan_S1_Y6：收录Y6分子从0°到180°的弛豫扫描输入文件。

Reorganization_Energy_and_Singlet_Triplet_Energies：收录第I、II、III、IV组分子从单重态到三重态的重组能（Reorganization Energy）计算输入文件。

Y6_frozen_scan：收录Y6与IT-4Cl分子在第一单重激发态几何构型下，二面角分别旋转至60°、65°、70°、90°、110°、120°、140°、150°与160°的输入文件。

### 作者
若昂·保罗·阿劳若·苏扎（João Paulo Araújo Souza）^a,b
莱昂德罗·贝纳托（Leandro Benattoc）^c
格拉齐亚尼·坎迪奥托（Graziâni Candiotto）^c
卢安娜·沃克（Luana Wouk）^b
马勒斯·克勒（Marlus Koehler）^a

### 机构
^a 巴西巴拉那联邦大学物理系，库里提巴，PR 81531-980，巴西联邦巴拉那大学（UFPR）
^b 巴西利亚大学物理研究所，巴西利亚-DF 70919-970，巴西利亚大学（UnB）
^c 里约热内卢联邦大学物理研究所，里约热内卢-RJ 21941-909，巴西里约热内卢联邦大学（UFRJ）

### 致谢
作者感谢巴西高等教育人员发展协调局（Coordenação de Aperfeiçoamento de Pessoal do Nível Superior, CAPES-Brazil，资助编号001）、巴西国家科学技术发展委员会（Conselho Nacional de Desenvolvimento Científico e Tecnológico, CNPq，资助号381113/2021-3）、LCNano/SisNANO 2.0（资助号442591/2019-5）、国家碳纳米材料科学技术研究所（INCT - Carbon Nanomaterials）以及国家材料信息学科学技术研究所（INCT - Materials Informatics）提供的经费支持。莱昂德罗·贝纳托（资助号E-26/202.091/2022，项目编号277806）与格拉齐亚尼·坎迪奥托（资助号E-26/200.627/2022、E-26/210.391/2022，项目编号271814）衷心感谢里约热内卢州卡洛斯·沙加斯·菲略研究资助基金会（Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, FAPERJ）的经费支持。作者同时感谢中央高性能计算实验室（Laboratório Central de Processamento de Alto Desempenho, LCPAD）、里约热内卢联邦大学高性能计算先进核心（Núcleo Avançado de Computação de Alto Desempenho, NACAD/COPPE/UFRJ）、国家高性能计算系统（Sistema Nacional de Processamento de Alto Desempenho, SINAPAD）以及圣保罗州国家高性能计算中心（Centro Nacional de Processamento de Alto Desempenho em São Paulo, CENAPAD-SP）提供的计算资源支持。若昂·保罗·阿劳若·苏扎（资助号406079/2022-6与项目编号169407/2023-3）衷心感谢生命纳米材料国家科学技术研究所（Instituto Nacional de Ciência e Tecnologia de nanomaterias para a vida, NanoVida）提供的经费支持。