* Iron Z = 26 Z_val = 8 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.38 p 2.28 d 0.65 * 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) 2.75 Parameterised (Gaussians) 3.79 * Eigenvalues of the 3d(6)4s(2) state LS Coupling [5D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.25818 -0.26185 -0.26375 -0.26375 d -0.64689 -0.62983 -0.59311 -0.59295 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(6)4s(2) [5D] state kinetic energy = 42.69705 el-ion interaction energy = -80.92910 (s part = -5.55441) (d part = -75.37469) Hartree energy = 19.79369 exchange energy = -2.82902 ------------------------------------------------- total energy = -21.26738 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(6)4s(2) 5D 0.00000 0.00000 AV 0.00000 0.00000 3d(7)4s(1) 5F 0.07555 0.07984 AV 0.02397 0.03062 3d(7)4p(1) 5G 0.27708 0.28265 AV -0.16216 -0.15905 3d(8) 3F 0.28933 0.30548 AV 0.17469 0.18953 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.