* Xenon Z = 54 Z_val = 8 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.64 p 1.95 d 2.58 * 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) 2.95 * Eigenvalues of the 5s(2)5p(6) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.94441 -1.01025 -1.01021 -1.01025 p -0.45729 -0.45641 -0.45738 -0.45641 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(6) [1S] state kinetic energy = 4.09375 el-ion interaction energy = -29.94803 (s part = -8.28082) (p part = -21.66721) Hartree energy = 12.71834 exchange energy = -2.17067 ------------------------------------------------- total energy = -15.30661 * 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(6) 1S 0.00000 0.00000 AV 0.00000 0.00000 5s(2)5p(5)5d(1) 3F 0.00000 0.35928 AV 0.12884 0.13024 5s(1)5p(6)5d(1) 3D 0.89739 0.90686 AV 0.90653 0.90907 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.