* Chlorine Z = 17 Z_val = 7 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL 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) 2.25 * Eigenvalues of the 3s(2)3p(5) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -1.07291 -1.07291 p -0.50640 -0.50640 * Energy terms of the Pseudo HF (LS) 3s(2)3p(5) [2P] state kinetic energy = 5.36740 el-ion interaction energy = -30.01809 (s part = -9.02595) (p part = -20.99214) Hartree energy = 12.34177 exchange energy = -2.35534 ------------------------------------------------- total energy = -14.66426 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(2)3p(5) 2P 0.00000 0.00000 3s(2)3p(4)3d(1) 4F 0.37334 0.37342 3s(1)3p(6) 2S 0.56531 0.56712