* Selenium Z = 34 Z_val = 6 * Units: Hartrees * Type : HF Tabulated * Core radii l value core radii (au) ------- --------------- s 1.43 p 1.68 d 1.87 * 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) 2.16 * Eigenvalues of the 4s(2)4p(4) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.83738 -0.83738 p -0.40286 -0.40285 * Energy terms of the Pseudo HF (LS) 4s(2)4p(4) [3P] state kinetic energy = 2.99068 el-ion interaction energy = -17.82275 (s part = -6.47055) (p part = -11.35221) Hartree energy = 7.38781 exchange energy = -1.61487 ------------------------------------------------- total energy = -9.05913 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(2)4p(4) 3P 0.00000 0.00000 4s(1)4p(5) 3P 0.41609 0.41704 4s(2)4p(3)4d(1) 5D 0.24482 0.24332