* Technetium Z = 43 Z_val = 7 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.87 p 3.42 d 1.27 * 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) 3.91 * Eigenvalues of the 4d(5)5s(2) state LS Coupling [6S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.23127 -0.24106 -0.24551 -0.24547 d -0.54395 -0.51459 -0.45237 -0.45222 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(5)5s(2) [6S] state kinetic energy = 11.98509 el-ion interaction energy = -31.99555 (s part = -4.24229) (d part = -27.75326) Hartree energy = 10.09677 exchange energy = -1.61907 ------------------------------------------------- total energy = -11.53277 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(5)5s(2) 6S 0.00000 0.00000 AV 0.00000 0.00000 4d(6)5s(1) 6D 0.02721 0.02774 AV -0.03112 -0.02632 4d(7) 4F 0.13406 0.15542 AV 0.01403 0.02870 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.