* Tellurium Z = 52 Z_val = 6 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 1.73 p 2.00 d 2.47 * 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) 2.90 Parameterised (Gaussians) 4.05 * Eigenvalues of the 5s(2)5p(4) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.70056 -0.74704 -0.74922 -0.74930 p -0.35983 -0.35856 -0.35039 -0.34976 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(4) [3P] state kinetic energy = 2.28164 el-ion interaction energy = -15.16386 (s part = -5.60409) (p part = -9.55977) Hartree energy = 6.37159 exchange energy = -1.39465 ------------------------------------------------- total energy = -7.90528 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5s(2)5p(4) 3P 0.00000 0.00000 AV 0.00000 0.00000 5s(1)5p(5) 3P 0.36624 0.37292 AV 0.39188 0.39437 5p(6) 1S 0.87176 0.89178 AV 0.86197 0.87119 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.