* Scandium Z = 21 Z_val = 3 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.02 p 2.90 d 1.01 * 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) 3.55 * Eigenvalues of the 3d(1)4s(2) state LS Coupling [2D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.21011 -0.21142 -0.21142 -0.21142 d -0.34371 -0.33556 -0.33560 -0.33556 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(1)4s(2) [2D] state kinetic energy = 3.13077 el-ion interaction energy = -5.45502 (s part = -1.60552) (d part = -3.84950) Hartree energy = 1.02346 exchange energy = -0.24054 ------------------------------------------------- total energy = -1.54133 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(1)4s(2) 2D 0.00000 0.00000 AV 0.00000 0.00000 3d(2)4s(1) 4F 0.04125 0.04688 AV 0.07775 0.08534 4s(2)4p(1) 2P 0.09781 0.11158 AV 0.09801 0.11158 4s(1)4p(2) 4P 0.14305 0.14630 AV 0.20668 0.21306 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.