M[NSHELLS−1]·h
between the outermost core shell and the valence shell. That radius is the
RealQM-native r_c for the empty-core + Neumann reduced model. Compare to the
r_c values fitted in valence1_spectrum.html.| Atom | Z | Shells | r_c (boundary) |
r_c (outer ⟨r⟩) |
r_c (fitted from spectrum) |
E_total (Ha) |
E_obs (Ha) |
|---|