* Potassium Z = 19 Z_val = 1 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 3.97 p 3.97 d 3.97 * 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) 4.60 Parameterised (Gaussians) 5.77 * Eigenvalues of the 4s(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.14747 -0.14752 * Energy terms of the Pseudo HF (LS) 4s(1) [2S] state kinetic energy = 0.04647 el-ion interaction energy = -0.19398 (s part = -0.19398) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.14752 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(1) 2S 0.00000 0.00000 4p(1) 2P 0.05164 0.05194 3d(1) 2D 0.08908 0.08939