Inputs and Molecular structure for Dynamics of Vibrational Coupled Intersystem Crossing in State-of-the-Art Organic Optoelectronic Materials

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 Souza^a,b
• Leandro Benatto^c
• Graziâni Candiotto^c
• Luana Wouk^b
• Marlus Koehler^a

Institutions

^aDepartment of Physics, Federal University of Paraná, 81531-980, Curitiba, PR, Brazil. UFPR
^bInstitute of Physics, University of Brasília, 70919-970, Brasília-DF, Brazil. UnB
^bInstitute 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.