Geometry optimizations and electronic excitation spectra of an OLED emitter

This dataset contains the main input and output files for the simulations reported in the study Wagner, J.; Kumar, D.; Kochman, M. A.; Gryber, T.; Grzelak, M.; Kubas, A.; Data, P.; Lindner, M. Facile Functionalization of Ambipolar, Nitrogen-Doped PAHs toward Highly Efficient TADF OLED Emitters. ACS Appl. Mater. Interfaces 2023, 15, 37728−37740. DOI: 10.1021/acsami.3c07552. The electronic structure calculations were performed within the program Turbomole, version 6.3.1. The ground electronic state of the model compound was treated at the SOS-MP2/6-31G(d) level of theory, while its excited electronic states were described at the SOS-ADC(2)/6-31G(d) level. The geometry optimizations were carried out by interfacing Turbomole to the program Gaussian 16. In this setup, Gaussian acts as a "wrapper" around Turbomole, and calls Turbomole for the calculation of the energy and the gradient of the chosen electronic states. The interface consists of the C++ programs "get_forces_opt.cpp", "format_gradient.cpp", and the script "run_tm.bash". The number of atoms in the molecule is defined in the file "settings". A detailed summary of the computational parameters will be provided in a correction to our article.