* 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 Parameterised (Gaussians) 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 -0.28126 -0.28155 -0.28179 p -3.27768 -3.30176 -3.30787 -3.30759 d -0.70693 -0.68939 -0.67930 -0.67942 (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 = 99.30868 el-ion interaction energy = -327.03072 (s part = -12.13021) (p part = -132.30247) (d part = -182.59804) Hartree energy = 111.37109 exchange energy = -10.45417 ------------------------------------------------- total energy = -126.80513 * 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 0.06402 AV 0.00677 0.01156 3p(6)3d(10) 1S 0.22170 0.23450 AV 0.16492 0.17735 3p(6)3d(8)4s(1) 4F 0.26023 0.25725 AV 0.26985 0.27032 3p(6)3d(9) 2D 0.29797 0.30704 AV 0.24142 0.24989 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.