* Tantalum Z = 73 Z_val = 5 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.70 p 2.89 d 1.46 * 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) 3.39 Parameterised (Gaussians) 4.79 * 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 -0.25036 -0.25421 -0.25413 d -0.38778 -0.32021 -0.28694 -0.28612 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(3)6s(2) [4F] state kinetic energy = 4.55992 el-ion interaction energy = -12.39535 (s part = -2.96294) (d part = -9.43241) Hartree energy = 4.10198 exchange energy = -0.91495 ------------------------------------------------- total energy = -4.64839 * 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 0.00705 AV 0.06598 0.07267 5d(5) 6S 0.09244 0.12746 AV 0.17167 0.18963 5d(4)6p(1) 6F 0.21776 0.24093 AV -0.05406 -0.04701 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.