* Ruthenium Z = 44 Z_val = 8 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.77 p 2.63 d 1.13 * 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) 3.17 Parameterised (Gaussians) 4.25 * 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 -0.24484 -0.22326 -0.22325 d -0.41278 -0.39127 -0.38150 -0.38139 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(7)5s(1) [5F] state kinetic energy = 17.19240 el-ion interaction energy = -46.91996 (s part = -2.50246) (d part = -44.41750) Hartree energy = 15.32012 exchange energy = -1.94822 ------------------------------------------------- total energy = -16.35565 * 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 0.03661 AV 0.05635 0.06229 4d(8) 3F 0.08123 0.09265 AV 0.02793 0.03077 4d(7)5p(1) 5G 0.18436 0.19019 AV -0.15753 -0.16099 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.