* Argon Z = 18 Z_val = 8 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.09 p 1.20 d 1.31 * 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) 1.54 Parameterised (Gaussians) 2.53 * Eigenvalues of the 3s(2)3p(6) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -1.27735 -1.27735 p -0.59102 -0.59102 * Energy terms of the Pseudo HF (LS) 3s(2)3p(6) [1S] state kinetic energy = 7.60938 el-ion interaction energy = -43.03189 (s part = -11.25414) (p part = -31.77775) Hartree energy = 17.65349 exchange energy = -2.99265 ------------------------------------------------- total energy = -20.76167 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(2)3p(6) 1S 0.00000 0.00000 3s(2)3p(5)3d(1) 3F 0.48244 0.48370 3s(1)3p(6)3d(1) 3D 1.15972 1.16204