1. Contribution from the CASPUR, Consortium for Supercomputing. Applications,Via dei Tizii 6b,
00185 Rome, Italy, Department of Chemistry, University of Rome “La Sapienza”, P.le Aldo
Moro 5, 00185 Rome, Italy, Department of Chemistry, University of Naples Federico II,
Via Cintia, 80126 Naples, Italy, Department of Experimental Medicine, University of L'Aquila,
67100 L'Aquila, Italy, and INFN, Frascati National Laboratories, 00044 Frascati, Italy