* Argon Z = 18 Z_val = 8 * Units: Hartrees * Type : DF AREP 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 [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -1.27735 -1.28661 -1.28659 -1.28661 p -0.59102 -0.59033 -0.59034 -0.59033 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2)3p(6) [1S] state kinetic energy = 7.62669 el-ion interaction energy = -43.10447 (s part = -11.30084) (p part = -31.80363) Hartree energy = 17.67798 exchange energy = -2.99668 ------------------------------------------------- total energy = -20.79648 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3s(2)3p(6) 1S 0.00000 0.00000 AV 0.00000 0.00000 3s(2)3p(5)3d(1) 3F 0.48176 0.48301 AV 0.18746 0.18827 3s(1)3p(6)3d(1) 3D 1.16803 1.17091 AV 1.16919 1.17172 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.