* Cobalt Z = 27 Z_val = 9 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.35 p 2.76 d 0.61 * 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) 3.15 Parameterised (Gaussians) 3.46 * Eigenvalues of the 3d(7)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.26742 -0.26729 d -0.67542 -0.67533 * Energy terms of the Pseudo HF (LS) 3d(7)4s(2) [4F] state kinetic energy = 56.37555 el-ion interaction energy = -109.76541 (s part = -6.43265) (d part = -103.33276) Hartree energy = 27.53169 exchange energy = -3.46771 ------------------------------------------------- total energy = -29.32589 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(7)4s(2) 4F 0.00000 0.00000 3d(8)4s(1) 4F 0.05617 0.06209 3d(8)4p(1) 4G 0.21304 0.22222