1. Department of Chemistry Columbia University New York NY 10027 USA
2. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO) CNR‐ISTM Via Elce di Sotto 8 I‐06123 Perugia Italy
3. D3‐CompuNet Istituto Italiano di Tecnologia Via Morego 30 16163 Genova Italy