* Nickel Z = 28 Z_val = 10 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.24 p 2.15 d 0.57 * 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) 2.59 * Eigenvalues of the 3d(8)4s(2) state LS Coupling [3F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.27625 -0.28105 -0.28155 -0.28157 d -0.70693 -0.68868 -0.67930 -0.67917 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(8)4s(2) [3F] state kinetic energy = 71.49262 el-ion interaction energy = -142.74467 (s part = -7.49952) (d part = -135.24515) Hartree energy = 36.71374 exchange energy = -4.12349 ------------------------------------------------- total energy = -38.66180 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(8)4s(2) 3F 0.00000 0.00000 AV 0.00000 0.00000 3d(9)4s(1) 3D 0.05998 0.06557 AV 0.00677 0.01316 3d(9)4p(1) 3F 0.17521 0.18081 AV -0.18480 -0.18176 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.