* Fluorine Z = 9 Z_val = 7 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 0.70 p 0.64 d 0.89 * 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) 1.02 Parameterised (Gaussians) 1.35 * Eigenvalues of the 2s(2)2p(5) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -1.57254 -1.57254 p -0.73002 -0.73002 * Energy terms of the Pseudo HF (LS) 2s(2)2p(5) [2P] state kinetic energy = 18.55379 el-ion interaction energy = -59.49096 (s part = -14.97250) (p part = -44.51846) Hartree energy = 20.98957 exchange energy = -3.91857 ------------------------------------------------- total energy = -23.86618 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 2s(2)2p(5) 2P 0.00000 0.00000 2s(2)2p(4)3d(1) 4F 0.52200 0.52210 2s(1)2p(6) 2S 0.87811 0.88297