* Fluorine Z = 9 Z_val = 7 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 0.76 p 0.71 d 0.88 * 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) 1.01 * Eigenvalues of the 2s(2)2p(5) state LS Coupling [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -1.57254 -1.57604 -1.57598 -1.57604 p -0.73002 -0.72955 -0.72955 -0.72955 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2)2p(5) [2P] state kinetic energy = 18.61729 el-ion interaction energy = -59.50914 (s part = -14.95220) (p part = -44.55693) Hartree energy = 20.95588 exchange energy = -3.90988 ------------------------------------------------- total energy = -23.84584 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 2s(2)2p(5) 2P 0.00000 0.00000 AV 0.00000 0.00000 2s(2)2p(4)3d(1) 4F 0.52145 0.52103 AV 0.39586 0.39585 2s(1)2p(6) 2S 0.88117 0.89144 AV 0.88147 0.89144 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.