* Vanadium Z = 23 Z_val = 5 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.76 p 3.15 d 0.81 * 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) 3.55 Parameterised (Gaussians) 4.40 * Eigenvalues of the 3d(3)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.23058 -0.23053 d -0.50962 -0.50952 * Energy terms of the Pseudo HF (LS) 3d(3)4s(2) [4F] state kinetic energy = 14.24619 el-ion interaction energy = -24.39020 (s part = -3.00561) (d part = -21.38459) Hartree energy = 5.34314 exchange energy = -1.26594 ------------------------------------------------- total energy = -6.06682 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(3)4s(2) 4F 0.00000 0.00000 3d(4)4s(1) 6D 0.00456 0.01037 3d(4)4p(1) 6F 0.20932 0.22028