* Rubidium Z = 37 Z_val = 1 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 4.25 p 4.98 d 4.98 * Localisation radii, (r_loc, |V_l - V_l'|<10^-5 for r>r_loc and all l,l') Pseudopotential Type r_loc (au) -------------------- ----------- Localised (Grid) 5.69 Parameterised (Gaussians) 7.14 * Eigenvalues of the 5s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.13787 -0.14004 -0.14005 -0.14004 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(1) [2S] state kinetic energy = 0.04362 el-ion interaction energy = -0.18366 (s part = -0.18366) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.14004 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 5p(1) 2P 0.05513 0.04978 AV 0.04938 0.04978 4d(1) 2D 0.07974 0.08030 AV 0.07986 0.08030 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.