* Chromium Z = 24 Z_val = 6 * Units: Hartrees * Type : HF Tabulated * Core radii l value core radii (au) ------- --------------- s 2.75 p 3.02 d 0.78 * 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) 3.45 * Eigenvalues of the 3d(5)4s(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.22205 -0.22205 d -0.37361 -0.37360 * Energy terms of the Pseudo HF (LS) 3d(5)4s(1) [7S] state kinetic energy = 24.05449 el-ion interaction energy = -42.18479 (s part = -1.81279) (d part = -40.37200) Hartree energy = 9.70183 exchange energy = -1.68171 ------------------------------------------------- total energy = -10.11018 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(5)4s(1) 7S 0.00000 0.00000 3d(4)4s(2) 5D 0.04656 0.06438 3d(6) 5D 0.25806 0.26108 3d(5)4p(1) 7P 0.30255 0.30257