* Sulphur Z = 16 Z_val = 6 * Units: Hartrees * Type : DF AREP Tabulated * 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 * Eigenvalues of the 3s(2)3p(4) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.87953 -0.88405 -0.88709 -0.88709 p -0.43737 -0.43700 -0.42658 -0.42658 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2)3p(4) [3P] state kinetic energy = 3.62229 el-ion interaction energy = -19.95974 (s part = -7.04822) (p part = -12.91152) Hartree energy = 8.19834 exchange energy = -1.78766 ------------------------------------------------- total energy = -9.92677 * 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(4) 3P 0.00000 0.00000 AV 0.00000 0.00000 3s(2)3p(3)3d(1) 5D 0.26669 0.26535 AV 0.32865 0.32938 3s(1)3p(5) 3P 0.43032 0.43127 AV 0.45849 0.46015 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.