1. Institute
of Computational Science, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6904 Lugano, Switzerland
2. Theory
and Simulations of Materials (THEOS) and National Centre for Computational
Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne, Switzerland
3. Department
of Chemistry, University of Pisa, Via Giuseppe Moruzzi 3, I-56124 Pisa, Italy
4. CNR,
UOS Pisa, Istituto di Chimica dei Composti OrganoMetallici ICCOM CNR, Area della Ricerca, Via Giuseppe Moruzzi 1, I-56124 Pisa, Italy