* Iron Z = 26 Z_val = 14 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 2.00 p 1.19 d 1.19 * 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) 2.34 Parameterised (Gaussians) 2.83 * Eigenvalues of the 3p(6)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 -0.26174 -0.26375 -0.26375 p -2.74220 -2.75462 -2.77547 -2.77564 d -0.64689 -0.63298 -0.59311 -0.59286 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(6)4s(2) [5D] state kinetic energy = 61.22497 el-ion interaction energy = -217.59683 (s part = -9.84325) (p part = -105.46633) (d part = -102.28725) Hartree energy = 75.65660 exchange energy = -7.89521 ------------------------------------------------- total energy = -88.61047 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3p(6)3d(6)4s(2) 5D 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(7)4s(1) 5F 0.07555 0.07477 AV 0.02397 0.02325 3p(6)3d(8) 3F 0.28933 0.29744 AV 0.17469 0.17684 3p(6)3d(6)4s(1) 6D 0.23288 0.22533 AV 0.25285 0.25307 3p(6)3d(7) 4F 0.30604 0.31277 AV 0.24525 0.24799 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.