* Chlorine Z = 17 Z_val = 7 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.19 p 1.34 d 1.34 * 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) 1.55 Parameterised (Gaussians) 2.47 * 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 -1.07952 -1.07960 -1.07952 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 = 5.38095 el-ion interaction energy = -30.07313 (s part = -9.06585) (p part = -21.00728) Hartree energy = 12.36090 exchange energy = -2.35878 ------------------------------------------------- total energy = -14.69006 * 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 0.37285 AV 0.13169 0.13259 3s(1)3p(6) 2S 0.57146 0.57335 AV 0.57182 0.57335 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.