* Vanadium Z = 23 Z_val = 5 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.72 p 2.62 d 0.82 * 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) 3.19 Parameterised (Gaussians) 4.70 * Eigenvalues of the 3d(3)4s(2) state LS Coupling [4F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.23058 -0.23277 -0.23463 -0.23456 d -0.50962 -0.49639 -0.44988 -0.44947 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(3)4s(2) [4F] state kinetic energy = 13.97809 el-ion interaction energy = -24.06495 (s part = -3.02278) (d part = -21.04217) Hartree energy = 5.32463 exchange energy = -1.25856 ------------------------------------------------- total energy = -6.02078 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(3)4s(2) 4F 0.00000 0.00000 AV 0.00000 0.00000 3d(4)4s(1) 6D 0.01069 0.01685 AV 0.05211 0.06140 3d(4)4p(1) 6F 0.21736 0.22511 AV -0.12004 -0.11418 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.