* Zinc Z = 30 Z_val = 12 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.11 p 2.52 d 0.51 * 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) 2.91 Parameterised (Gaussians) 3.11 * Eigenvalues of the 3d(10)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.29251 -0.29242 d -0.78254 -0.78248 * Energy terms of the Pseudo HF (LS) 3d(10)4s(2) [1S] state kinetic energy = 110.54387 el-ion interaction energy = -229.46012 (s part = -9.43991) (d part = -220.02021) Hartree energy = 60.87452 exchange energy = -5.62119 ------------------------------------------------- total energy = -63.66292 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(10)4s(2) 1S 0.00000 0.00000 3d(10)4s(1)4p(1) 3P 0.09712 0.09646 3d(9)4s(2)4p(1) 3F 0.36058 0.37295