1. Department of Applied Physical Sciences, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA.
2. Department of Mechanical and Materials Engineering, University of Nebraska–Lincoln, Lincoln, NE 68588, USA.
3. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR–Istituto di Scienze e Tecnologie Molecolari (ISTM), Perugia, Italy.
4. Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627, USA.
5. Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy.
6. D3-Computation, Istituto Italiano di Tecnologia, Genova, Italy.