* Nickel Z = 28 Z_val = 10 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.27 p 2.62 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) 3.04 Parameterised (Gaussians) 3.29 * Eigenvalues of the 3d(8)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.27625 -0.27620 d -0.70693 -0.70690 * Energy terms of the Pseudo HF (LS) 3d(8)4s(2) [3F] state kinetic energy = 71.94632 el-ion interaction energy = -143.54059 (s part = -7.41160) (d part = -136.12899) Hartree energy = 36.83253 exchange energy = -4.13921 ------------------------------------------------- total energy = -38.90096 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(8)4s(2) 3F 0.00000 0.00000 3d(9)4s(1) 3D 0.04688 0.05425 3d(9)4p(1) 3F 0.15772 0.16749