* 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 Parameterised (Gaussians) 3.24 * 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 -0.23269 -0.23463 -0.23456 p -2.01923 -2.02268 -2.03856 -2.03903 d -0.50962 -0.50030 -0.44988 -0.45032 (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 = 29.34562 el-ion interaction energy = -110.62596 (s part = -6.82595) (p part = -70.62752) (d part = -33.17250) Hartree energy = 38.25853 exchange energy = -4.66954 ------------------------------------------------- total energy = -47.69135 * 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 0.00710 AV 0.05211 0.05396 3p(6)3d(5) 6S 0.13034 0.13764 AV 0.19443 0.20075 3p(6)3d(3)4s(1) 5F 0.20922 0.20336 AV 0.22499 0.22507 3p(6)3d(4) 5D 0.22273 0.22846 AV 0.25158 0.25684 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.