ExFiT: Ensemble-based Excited-State Character Fingerprinting across Temperatures
Repository Description This repository contains all data, computational outputs, and analysis scripts used for the ExFiT study: Ensemble-based Excited-State Character Fingerprinting across Temperatures. It provides equilibrium geometries, finite-temperature Wigner ensembles, quantum-chemical outputs, excited-state desc...
A. Roy, Jacek W. Waluk, Daniel T. Gryko et al.
· Zenodo (CERN European Organi... · 0 citations