Diabatization with electrostatic embedding for studying photophysics in organic molecular crystals

This repository contains the data supporting the associated publication. It includes: (1) geometries of the optimized unit cell and crystal, as well as S0-ONIOM and S1-ONIOM structures for the monomer, π-dimer, and π-trimer; (2) input files for fromage calculations; (3) input and output files for monomer frequency calculations; (4) TD-DFT input files for the 18 crystal dimers and Overdia input files for FrD and FrD(EE) calculations; and (5) input/output files for FrD-LVC and FrD-LVC(EE) parametrization and input files for the ML-MCTDH quantum dynamics simulations. Examples demonstrating use of the interface are available in the fromage GitHub repository.