* Chromium Z = 24 Z_val = 6 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.83 p 2.47 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) 3.23 Parameterised (Gaussians) 4.33 * Eigenvalues of the 3d(5)4s(1) state LS Coupling [7S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22205 -0.23397 -0.21104 -0.21127 d -0.37361 -0.36083 -0.31518 -0.31494 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(5)4s(1) [7S] state kinetic energy = 23.69259 el-ion interaction energy = -41.73558 (s part = -1.87940) (d part = -39.85618) Hartree energy = 9.67527 exchange energy = -1.67283 ------------------------------------------------- total energy = -10.04055 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(5)4s(1) 7S 0.00000 0.00000 AV 0.00000 0.00000 3d(4)4s(2) 5D 0.03914 0.04882 AV -0.04333 -0.03774 3d(6) 5D 0.26201 0.27226 AV 0.14343 0.14578 3d(5)4p(1) 7P 0.30439 0.30726 AV 0.09050 0.08601 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.