* Scandium Z = 21 Z_val = 3 * Units: Hartrees * Type : HF Tabulated * Core radii l value core radii (au) ------- --------------- s 3.02 p 3.50 d 1.00 * 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) 3.94 * Eigenvalues of the 3d(1)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.21011 -0.21011 d -0.34371 -0.34371 * Energy terms of the Pseudo HF (LS) 3d(1)4s(2) [2D] state kinetic energy = 3.17359 el-ion interaction energy = -5.49690 (s part = -1.59696) (d part = -3.89994) Hartree energy = 1.01860 exchange energy = -0.23891 ------------------------------------------------- total energy = -1.54362 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(1)4s(2) 2D 0.00000 0.00000 3d(2)4s(1) 4F 0.03693 0.04280 4s(2)4p(1) 2P 0.10404 0.12812 4s(1)4p(2) 4P 0.14746 0.17305