* Technetium Z = 43 Z_val = 7 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.69 p 3.20 d 1.19 * 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) 3.70 Parameterised (Gaussians) 4.29 * 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 -0.24104 -0.24551 -0.24537 d -0.54395 -0.51440 -0.45237 -0.45212 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(5)5s(2) [6S] state kinetic energy = 12.03379 el-ion interaction energy = -32.04802 (s part = -4.24506) (d part = -27.80296) Hartree energy = 10.09960 exchange energy = -1.61952 ------------------------------------------------- total energy = -11.53415 * 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 0.02816 AV -0.03112 -0.02579 4d(7) 4F 0.13406 0.15639 AV 0.01403 0.03007 4d(6)5p(1) 6F 0.24377 0.25767 AV -0.18455 -0.17356 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.