* Krypton Z = 36 Z_val = 8 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.25 p 1.42 d 1.65 * 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) 1.88 * Eigenvalues of the 4s(2)4p(6) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -1.15294 -1.18779 -1.18777 -1.18779 p -0.52419 -0.52317 -0.52340 -0.52317 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(6) [1S] state kinetic energy = 5.69271 el-ion interaction energy = -36.43595 (s part = -9.94014) (p part = -26.49581) Hartree energy = 15.20124 exchange energy = -2.58692 ------------------------------------------------- total energy = -18.12892 * 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(6) 1S 0.00000 0.00000 AV 0.00000 0.00000 4s(2)4p(5)4d(1) 3F 0.42402 0.42467 AV 0.18162 0.18287 4s(1)4p(6)4d(1) 3D 1.07605 1.08039 AV 1.07900 1.08132 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.