* Xenon Z = 54 Z_val = 8 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 1.98 p 1.98 d 2.38 * 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) 2.72 Parameterised (Gaussians) 3.07 * 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 -1.01024 -1.01021 -1.01024 p -0.45729 -0.45642 -0.45738 -0.45642 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(6) [1S] state kinetic energy = 4.05173 el-ion interaction energy = -29.90856 (s part = -8.24228) (p part = -21.66628) Hartree energy = 12.71818 exchange energy = -2.16925 ------------------------------------------------- total energy = -15.30790 * 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 0.35930 AV 0.12884 0.13027 5s(1)5p(6)5d(1) 3D 0.89739 0.90674 AV 0.90653 0.90894 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.