* Ruthenium Z = 44 Z_val = 8 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.96 p 2.81 d 1.21 * 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) 3.38 * Eigenvalues of the 4d(7)5s(1) state LS Coupling [5F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22243 -0.24516 -0.22326 -0.22339 d -0.41278 -0.39102 -0.38150 -0.38131 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(7)5s(1) [5F] state kinetic energy = 17.16092 el-ion interaction energy = -46.85753 (s part = -2.49991) (d part = -44.35762) Hartree energy = 15.30359 exchange energy = -1.94644 ------------------------------------------------- total energy = -16.33946 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(7)5s(1) 5F 0.00000 0.00000 AV 0.00000 0.00000 4d(6)5s(2) 5D 0.02806 0.03614 AV 0.05635 0.06176 4d(8) 3F 0.08123 0.09230 AV 0.02793 0.03028 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.