Numerical benchmarks
We calculate the dispersive-interactions standard test set, S22 [Jurecka et al., 2006]. We use the SG15 pseusopotentials [Hamann, 2013], with extremely tight grid spacing of 0.12 Å and a large vacuum of 7.5 Å.
We calculate the dispersive-interactions standard test set, S22 [Jurecka et al., 2006]. We use the SG15 pseusopotentials [Hamann, 2013], with extremely tight grid spacing of 0.12 Å and a large vacuum of 7.5 Å.