* Zinc Z = 30 Z_val = 18 * 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) 2.35 * Eigenvalues of the 3p(6)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 -0.29862 -0.29864 -0.29862 p -3.83937 -3.87686 -3.87738 -3.87686 d -0.78254 -0.76106 -0.76119 -0.76106 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(10)4s(2) [1S] state kinetic energy = 122.43297 el-ion interaction energy = -434.06683 (s part = -14.52072) (p part = -161.11348) (d part = -258.43264) Hartree energy = 153.34871 exchange energy = -13.26627 ------------------------------------------------- total energy = -171.55143 * 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(10)4s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(10)4s(1) 2S 0.28595 0.28648 AV 0.28627 0.28648 3p(6)3d(9)4s(2) 2D 0.54013 0.56343 AV 0.54006 0.56343 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.