* 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 * 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 -0.26177 -0.26375 -0.26377 p -2.74220 -2.75423 -2.77547 -2.77526 d -0.64689 -0.63326 -0.59311 -0.59307 (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 = 61.25752 el-ion interaction energy = -217.66555 (s part = -9.84354) (p part = -105.45174) (d part = -102.37027) Hartree energy = 75.67833 exchange energy = -7.89853 ------------------------------------------------- total energy = -88.62824 * 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 0.07534 AV 0.02397 0.02365 3p(6)3d(8) 3F 0.28933 0.29864 AV 0.17469 0.17782 3p(6)3d(6)4s(1) 6D 0.23288 0.22545 AV 0.25285 0.25310 3p(6)3d(7) 4F 0.30604 0.31332 AV 0.24525 0.24842 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.