* Rhodium Z = 45 Z_val = 9 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.90 p 2.71 d 1.14 * 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) 3.31 * Eigenvalues of the 4d(8)5s(1) state LS Coupling [4F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22162 -0.24242 -0.22818 -0.22823 d -0.45020 -0.42689 -0.42438 -0.42421 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(8)5s(1) [4F] state kinetic energy = 22.09570 el-ion interaction energy = -62.72905 (s part = -2.86227) (d part = -59.86678) Hartree energy = 20.84273 exchange energy = -2.35482 ------------------------------------------------- total energy = -22.14543 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(8)5s(1) 4F 0.00000 0.00000 AV 0.00000 0.00000 4d(7)5s(2) 4F 0.05250 0.05892 AV 0.08465 0.09045 4d(9) 2D 0.05510 0.06375 AV 0.00925 0.01135 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.