1. Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, United States
2. Chemistry Division, U.S. Naval Research Laboratory, Washington, District of Columbia 20375, United States
3. Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota 55455, United States
4. Departments of Chemistry, and physics and astronomy, University of California, Irvine, California 92697, United States
5. Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States
6. Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States