* Krypton Z = 36 Z_val = 8 * Units: Hartrees * Type : DF AREP GAMESS parameterization * 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 Parameterised (Gaussians) 2.56 * 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 -0.52318 -0.52340 -0.52318 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(6) [1S] state kinetic energy = 5.66843 el-ion interaction energy = -36.37852 (s part = -9.93042) (p part = -26.44810) Hartree energy = 15.18091 exchange energy = -2.58319 ------------------------------------------------- total energy = -18.11237 * 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 0.42476 AV 0.18162 0.18257 4s(1)4p(6)4d(1) 3D 1.07605 1.08040 AV 1.07900 1.08134 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.