* Sulphur Z = 16 Z_val = 6 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.33 p 1.50 d 1.50 * 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) 1.73 Parameterised (Gaussians) 2.80 * Eigenvalues of the 3s(2)3p(4) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.87953 -0.87953 p -0.43737 -0.43737 * Energy terms of the Pseudo HF (LS) 3s(2)3p(4) [3P] state kinetic energy = 3.61026 el-ion interaction energy = -19.91928 (s part = -7.02690) (p part = -12.89238) Hartree energy = 8.18500 exchange energy = -1.78477 ------------------------------------------------- total energy = -9.90879 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(2)3p(4) 3P 0.00000 0.00000 3s(2)3p(3)3d(1) 5D 0.26715 0.26585 3s(1)3p(5) 3P 0.42603 0.42665