1. Beijing Computational Science Research Center, 100193 Beijing, China
2. School of Physics, Beihang University, 100191 Beijing, China
3. School of Chemistry, Beihang University, 100191 Beijing, China
4. Scientific Computing Department, Daresbury Laboratory, STFC UKRI, WA4 4FS Warrington, U.K.
5. Stephenson Institute for Renewable Energy, Department of Chemistry, University of Liverpool, L69 3BX Liverpool, U.K.
6. School of Chemistry, University of Southampton, Highfield, SO17 1BJ Southampton, U.K.
7. Scientific Computing Department, Rutherford Appleton Laboratory, STFC UKRI, Harwell Campus, OX11 0QX Didcot, U.K.
8. Department of Chemistry, Princeton University, Princeton, 08544 New Jersey, United States