* Strontium Z = 38 Z_val = 2 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.82 p 4.42 d 2.24 * 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) 5.05 * Eigenvalues of the 5s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.17846 -0.18126 -0.18126 -0.18126 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2) [1S] state kinetic energy = 0.13151 el-ion interaction energy = -0.88891 (s part = -0.88891) Hartree energy = 0.39488 exchange energy = -0.19744 ------------------------------------------------- total energy = -0.55997 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 5s(1)5p(1) 3P 0.03816 0.03698 AV 0.05642 0.05577 4d(1)5s(1) 3D 0.06972 0.06892 AV 0.07794 0.07806 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.