* Scandium Z = 21 Z_val = 9 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 2.47 p 1.49 d 1.49 * 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) 2.90 * Eigenvalues of the 3p(6)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 -0.21141 -0.21142 -0.21141 p -1.57455 -1.57487 -1.57493 -1.57487 d -0.34371 -0.33558 -0.33560 -0.33558 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(1)4s(2) [2D] state kinetic energy = 15.35823 el-ion interaction energy = -63.26991 (s part = -5.04406) (p part = -50.96950) (d part = -7.25635) Hartree energy = 21.58029 exchange energy = -2.72827 ------------------------------------------------- total energy = -29.05966 * 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(1)4s(2) 2D 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(2)4s(1) 4F 0.04125 0.04027 AV 0.07775 0.07967 3p(6)3d(3) 4F 0.17079 0.17632 AV 0.20847 0.21371 3p(6)3d(1)4s(1) 3D 0.19755 0.19552 AV 0.20292 0.20292 3p(6)3d(2) 3F 0.23219 0.23741 AV 0.26044 0.26569 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.