1. Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
2. Institute of Theoretical and Computational Chemistry, University of Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain
3. Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, 20018 San Sebastían, Spain
4. Center for Computational Sciences, University of Tsukuba, Tsukuba 305-8577, Japan
5. Department of Chemistry, Dalhousie University, Halifax B3H 4R2, Canada
6. Center for Computational Quantum Physics (CCQ), Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, United States