1. Department of Chemistry, Columbia University, New York, NY 10027, USA.
2. Computational Laboratory for Hybrid/Organic Photovoltaics, National Research Council–Institute of Molecular Science and Technologies, Via Elce di Sotto 8, I-06123 Perugia, Italy.
3. D3-CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy.