1. Computational Sciences Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
2. Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA
3. Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA
4. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
5. HEDP Theory Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
6. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
7. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
8. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France