* 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 * 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 -0.27155 -0.27277 -0.27277 p -3.00624 -3.02377 -3.03724 -3.03697 d -0.67542 -0.66006 -0.63677 -0.63672 (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 = 74.47327 el-ion interaction energy = -263.37711 (s part = -10.95112) (p part = -118.47433) (d part = -133.95165) Hartree energy = 91.93066 exchange energy = -9.13183 ------------------------------------------------- total energy = -106.10501 * 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 0.06638 AV 0.01515 0.01299 3p(6)3d(9) 2D 0.27661 0.28221 AV 0.16825 0.16843 3p(6)3d(7)4s(1) 5F 0.24672 0.24169 AV 0.26148 0.26174 3p(6)3d(8) 3F 0.30171 0.30673 AV 0.24320 0.24452 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.