* Iridium Z = 77 Z_val = 9 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.33 p 2.53 d 1.20 * 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) 2.92 Parameterised (Gaussians) 3.97 * Eigenvalues of the 5d(7)6s(2) state LS Coupling [4F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.24537 -0.29722 -0.29961 -0.29933 d -0.57400 -0.48339 -0.46759 -0.46646 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(7)6s(2) [4F] state kinetic energy = 15.88335 el-ion interaction energy = -52.02651 (s part = -6.24855) (d part = -45.77796) Hartree energy = 18.35821 exchange energy = -2.27570 ------------------------------------------------- total energy = -20.06066 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(7)6s(2) 4F 0.00000 0.00000 AV 0.00000 0.00000 5d(8)6s(1) 4F -0.01088 0.00516 AV -0.01939 -0.01367 5d(9) 2D 0.06469 0.11608 AV 0.02325 0.04078 5d(8)6p(1) 4G 0.16284 0.20216 AV -0.14319 -0.13787 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.