* Cobalt Z = 27 Z_val = 15 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 1.98 p 1.19 d 1.19 * 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) 2.32 Parameterised (Gaussians) 2.72 * Eigenvalues of the 3p(6)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 -0.27169 -0.27277 -0.27290 p -3.00624 -3.02336 -3.03724 -3.03644 d -0.67542 -0.66054 -0.63677 -0.63698 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(7)4s(2) [4F] state kinetic energy = 74.43120 el-ion interaction energy = -263.43398 (s part = -10.95315) (p part = -118.41394) (d part = -134.06690) Hartree energy = 91.98842 exchange energy = -9.14066 ------------------------------------------------- total energy = -106.15502 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3p(6)3d(7)4s(2) 4F 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(8)4s(1) 4F 0.06740 0.06874 AV 0.01515 0.01498 3p(6)3d(9) 2D 0.27661 0.28823 AV 0.16825 0.17391 3p(6)3d(7)4s(1) 5F 0.24672 0.24205 AV 0.26148 0.26189 3p(6)3d(8) 3F 0.30171 0.30897 AV 0.24320 0.24649 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.