* Tantalum Z = 73 Z_val = 5 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.89 p 3.08 d 1.56 * 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) 3.62 * Eigenvalues of the 5d(3)6s(2) state LS Coupling [4F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.21749 -0.25034 -0.25421 -0.25413 d -0.38778 -0.32028 -0.28694 -0.28644 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(3)6s(2) [4F] state kinetic energy = 4.55174 el-ion interaction energy = -12.38716 (s part = -2.96525) (d part = -9.42191) Hartree energy = 4.10166 exchange energy = -0.91471 ------------------------------------------------- total energy = -4.64847 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(3)6s(2) 4F 0.00000 0.00000 AV 0.00000 0.00000 5d(4)6s(1) 6D 0.00218 0.00476 AV 0.06598 0.07086 5d(5) 6S 0.09244 0.12334 AV 0.17167 0.18543 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.