* Krypton Z = 36 Z_val = 8 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL 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) 1.86 Parameterised (Gaussians) 2.63 * Eigenvalues of the 4s(2)4p(6) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -1.15294 -1.15294 p -0.52419 -0.52419 * Energy terms of the Pseudo HF (LS) 4s(2)4p(6) [1S] state kinetic energy = 5.60526 el-ion interaction energy = -36.08650 (s part = -9.75399) (p part = -26.33250) Hartree energy = 15.08317 exchange energy = -2.56805 ------------------------------------------------- total energy = -17.96612 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(2)4p(6) 1S 0.00000 0.00000 4s(2)4p(5)4d(1) 3F 0.42466 0.42538 4s(1)4p(6)4d(1) 3D 1.04455 1.04640