* Selenium Z = 34 Z_val = 6 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * 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) 2.19 Parameterised (Gaussians) 3.14 * Eigenvalues of the 4s(2)4p(4) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.83738 -0.85983 -0.86258 -0.86261 p -0.40286 -0.40187 -0.39225 -0.39211 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(4) [3P] state kinetic energy = 3.03716 el-ion interaction energy = -18.00647 (s part = -6.58880) (p part = -11.41768) Hartree energy = 7.44818 exchange energy = -1.62708 ------------------------------------------------- total energy = -9.14822 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4s(2)4p(4) 3P 0.00000 0.00000 AV 0.00000 0.00000 4s(1)4p(5) 3P 0.43585 0.43815 AV 0.46207 0.46382 4s(2)4p(3)4d(1) 5D 0.24400 0.24232 AV 0.30052 0.30105 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.