1. Dean’s Office, College
of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, Pennsylvania
17837, United States
2. Department of Simulation
Engineering, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven,
53754 Sankt Augustin, Germany
3. Department of Chemistry, Iona College, New Rochelle, New York
10801, United States