* Potassium Z = 19 Z_val = 1 * Units: Hartrees * Type : DF AREP Tabulated * 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 * Eigenvalues of the 4s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.14747 -0.14803 -0.14803 -0.14803 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(1) [2S] state kinetic energy = 0.04709 el-ion interaction energy = -0.19512 (s part = -0.19512) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.14803 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 4p(1) 2P 0.05214 0.05245 AV 0.05216 0.05245 3d(1) 2D 0.08963 0.08995 AV 0.08964 0.08995 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.