* Osmium Z = 76 Z_val = 8 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.43 p 2.59 d 1.25 * 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) 3.00 Parameterised (Gaussians) 4.48 * Eigenvalues of the 5d(6)6s(2) state LS Coupling [5D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.23877 -0.28585 -0.28933 -0.28949 d -0.53578 -0.45076 -0.42269 -0.42179 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(6)6s(2) [5D] state kinetic energy = 12.51065 el-ion interaction energy = -39.13471 (s part = -5.34786) (d part = -33.78685) Hartree energy = 13.57033 exchange energy = -1.89642 ------------------------------------------------- total energy = -14.95016 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(6)6s(2) 5D 0.00000 0.00000 AV 0.00000 0.00000 5d(7)6s(1) 5F 0.00894 0.02075 AV 0.00442 0.01105 5d(8) 3F 0.11424 0.16285 AV 0.06545 0.08449 5d(7)6p(1) 5G 0.21680 0.25365 AV -0.12041 -0.11287 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.