1. Department of Chemistry, Technical University of Munich, Lichtenbergstraße 4, 85748 Garching, Germany
2. Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6DX, UK
3. Rutherford Appleton Laboratory, Scientific Computing Department (SciML), Didcot OX11 0QX, UK
4. Max-Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany