* Cobalt Z = 27 Z_val = 9 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.45 p 2.38 d 0.68 * 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) 2.83 * Eigenvalues of the 3d(7)4s(2) state LS Coupling [4F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.26742 -0.27161 -0.27277 -0.27278 d -0.67542 -0.65812 -0.63677 -0.63668 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(7)4s(2) [4F] state kinetic energy = 55.49826 el-ion interaction energy = -108.62337 (s part = -6.50702) (d part = -102.11636) Hartree energy = 27.44081 exchange energy = -3.45328 ------------------------------------------------- total energy = -29.13758 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(7)4s(2) 4F 0.00000 0.00000 AV 0.00000 0.00000 3d(8)4s(1) 4F 0.06740 0.07190 AV 0.01515 0.02109 3d(8)4p(1) 4G 0.22805 0.23331 AV -0.17375 -0.17154 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.