* Zinc Z = 30 Z_val = 12 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.23 p 2.69 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) 3.07 * Eigenvalues of the 3d(10)4s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.29251 -0.29865 -0.29864 -0.29865 d -0.78254 -0.76104 -0.76119 -0.76104 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(10)4s(2) [1S] state kinetic energy = 108.62957 el-ion interaction energy = -226.99514 (s part = -9.63004) (d part = -217.36510) Hartree energy = 60.68026 exchange energy = -5.60135 ------------------------------------------------- total energy = -63.28667 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(10)4s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 3d(10)4s(1)4p(1) 3P 0.10266 0.10250 AV 0.12948 0.12933 3d(9)4s(2)4p(1) 3F 0.34153 0.35093 AV -0.06539 -0.03965 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.