1. Center for Computational Science and e-Systems, Japan Atomic Energy Agency, 178-4-4, Wakashiba, Kashiwa, Chiba 277-0871, Japan
2. Department of Chemistry, New York University (NYU), New York, New York 10003, United States
3. Courant Institute of Mathematical Sciences, New York University (NYU), New York, New York 10012, United States
4. NYU−ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China