* Chromium Z = 24 Z_val = 6 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * 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 Parameterised (Gaussians) 3.94 * Eigenvalues of the 3d(5)4s(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.22205 -0.22216 d -0.37361 -0.37345 * Energy terms of the Pseudo HF (LS) 3d(5)4s(1) [7S] state kinetic energy = 24.06040 el-ion interaction energy = -42.21849 (s part = -1.81436) (d part = -40.40413) Hartree energy = 9.71902 exchange energy = -1.68467 ------------------------------------------------- total energy = -10.12374 * 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 0.06435 3d(6) 5D 0.25806 0.26331 3d(5)4p(1) 7P 0.30255 0.30371