SI for the paper:
dxtb -- An Efficient And Fully Differentiable Framework For Extended Tight-Binding.
M. Friede, C. Hölzer, S. Ehlert, S. Grimme
J. Chem. Phys. 2024, 161, 062501.
DOI: https://doi.org/10.1063/5.0216715
This repository contains the data for the spectra shown in the paper. For dxtb, the raw data is provided. For the corresponding ORCA calculations, the input files are given.
Additionally, the raw timings for all plots are deposited.