* Cobalt Z = 27 Z_val = 9 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL 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) 5.52 * Eigenvalues of the 3d(7)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.26742 -0.26750 d -0.67542 -0.67541 * Energy terms of the Pseudo HF (LS) 3d(7)4s(2) [4F] state kinetic energy = 56.45933 el-ion interaction energy = -109.80354 (s part = -6.41991) (d part = -103.38363) Hartree energy = 27.50573 exchange energy = -3.46506 ------------------------------------------------- total energy = -29.30355 * 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 0.06125 3d(8)4p(1) 4G 0.21304 0.22141