* Nickel Z = 28 Z_val = 16 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 2.24 p 0.61 d 0.57 * 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) 2.66 * Eigenvalues of the 3p(6)3d(8)4s(2) state LS Coupling [3F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.27625 -0.28104 -0.28155 -0.28156 p -3.27768 -3.30203 -3.30787 -3.30787 d -0.70693 -0.68908 -0.67930 -0.67915 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(8)4s(2) [3F] state kinetic energy = 99.30825 el-ion interaction energy = -326.98975 (s part = -12.11236) (p part = -132.41734) (d part = -182.46006) Hartree energy = 111.34739 exchange energy = -10.45010 ------------------------------------------------- total energy = -126.78421 * 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(8)4s(2) 3F 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(9)4s(1) 3D 0.05998 0.06357 AV 0.00677 0.01119 3p(6)3d(10) 1S 0.22170 0.23344 AV 0.16492 0.17639 3p(6)3d(8)4s(1) 4F 0.26023 0.25720 AV 0.26985 0.27015 3p(6)3d(9) 2D 0.29797 0.30648 AV 0.24142 0.24942 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.