* Chlorine Z = 17 Z_val = 7 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.28 p 1.43 d 1.43 * 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) 1.65 * Eigenvalues of the 3s(2)3p(5) state LS Coupling [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -1.07291 -1.07961 -1.07960 -1.07961 p -0.50640 -0.50578 -0.50579 -0.50578 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2)3p(5) [2P] state kinetic energy = 5.38567 el-ion interaction energy = -30.07877 (s part = -9.06339) (p part = -21.01538) Hartree energy = 12.36161 exchange energy = -2.35910 ------------------------------------------------- total energy = -14.69060 * 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(5) 2P 0.00000 0.00000 AV 0.00000 0.00000 3s(2)3p(4)3d(1) 4F 0.37274 0.37277 AV 0.13169 0.13239 3s(1)3p(6) 2S 0.57146 0.57373 AV 0.57182 0.57373 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.