* Vanadium Z = 23 Z_val = 11 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 2.29 p 1.29 d 1.29 * 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) 2.69 * Eigenvalues of the 3p(6)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 -0.23278 -0.23463 -0.23466 p -2.01923 -2.02210 -2.03856 -2.03847 d -0.50962 -0.49980 -0.44988 -0.44987 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(3)4s(2) [4F] state kinetic energy = 29.32587 el-ion interaction energy = -110.58223 (s part = -6.82691) (p part = -70.60366) (d part = -33.15166) Hartree energy = 38.24737 exchange energy = -4.66796 ------------------------------------------------- total energy = -47.67694 * 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(3)4s(2) 4F 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(4)4s(1) 6D 0.01069 0.00725 AV 0.05211 0.05412 3p(6)3d(5) 6S 0.13034 0.13780 AV 0.19443 0.20085 3p(6)3d(3)4s(1) 5F 0.20922 0.20343 AV 0.22499 0.22517 3p(6)3d(4) 5D 0.22273 0.22880 AV 0.25158 0.25715 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.