* Chromium Z = 24 Z_val = 12 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 2.19 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) 2.57 Parameterised (Gaussians) 3.02 * Eigenvalues of the 3p(6)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 -0.23321 -0.21104 -0.21075 p -2.05683 -2.10903 -2.10934 -2.10934 d -0.37361 -0.36467 -0.31518 -0.31546 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(5)4s(1) [7S] state kinetic energy = 40.31829 el-ion interaction energy = -145.33258 (s part = -3.82778) (p part = -80.94946) (d part = -60.55534) Hartree energy = 51.01716 exchange energy = -5.70879 ------------------------------------------------- total energy = -59.70592 * 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(5)4s(1) 7S 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(4)4s(2) 5D 0.03914 0.05288 AV -0.04333 -0.03688 3p(6)3d(6) 5D 0.26201 0.27237 AV 0.14343 0.14349 3p(6)3d(4)4s(1) 6D 0.25331 0.25659 AV 0.19140 0.19541 3p(6)3d(5) 6S 0.22054 0.22758 AV 0.20712 0.20721 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.