* Cobalt Z = 27 Z_val = 9 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.29 p 2.23 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) 2.65 Parameterised (Gaussians) 2.99 * 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 -0.27158 -0.27277 -0.27271 d -0.67542 -0.65796 -0.63677 -0.63640 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(7)4s(2) [4F] state kinetic energy = 55.93722 el-ion interaction energy = -109.10720 (s part = -6.51090) (d part = -102.59630) Hartree energy = 27.46664 exchange energy = -3.45609 ------------------------------------------------- total energy = -29.15943 * 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 0.07463 AV 0.01515 0.02369 3d(8)4p(1) 4G 0.22805 0.23619 AV -0.17375 -0.16823 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.