1. Department of Chemistry and Biochemistry, MSC 3C, New Mexico State University,
Las Cruces, New Mexico 88003, United States, and Beijing Computational Science Research Center, No. 3 He-Qing
Road, Hai-Dian District, Beijing 100084, P.R. China
2. Institute for Theoretical Physics and Interdisciplinary
Center for Molecular Materials, Friedrich-Alexander-Universität, Erlangen-Nürnberg, Staudtstrasse 7/B2, D-91058, Germany