* Yttrium Z = 39 Z_val = 3 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.25 p 3.39 d 1.67 * 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) 3.97 * Eigenvalues of the 4d(1)5s(2) state LS Coupling [2D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.19614 -0.20135 -0.20135 -0.20135 d -0.24985 -0.23136 -0.23138 -0.23136 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(1)5s(2) [2D] state kinetic energy = 1.26324 el-ion interaction energy = -3.29844 (s part = -1.47559) (d part = -1.82285) Hartree energy = 0.93131 exchange energy = -0.23075 ------------------------------------------------- total energy = -1.33463 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(1)5s(2) 2D 0.00000 0.00000 AV 0.00000 0.00000 4d(2)5s(1) 4F 0.02733 0.02934 AV 0.06231 0.06704 5s(2)5p(1) 2P 0.04373 0.04518 AV 0.04389 0.04518 4d(3) 4F 0.12139 0.13454 AV 0.15622 0.16792 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.