* Oxygen Z = 8 Z_val = 6 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 0.80 p 0.75 d 0.99 * 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) 1.13 Parameterised (Gaussians) 1.85 * Eigenvalues of the 2s(2)2p(4) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -1.24432 -1.24431 p -0.63191 -0.63191 * Energy terms of the Pseudo HF (LS) 2s(2)2p(4) [3P] state kinetic energy = 11.63617 el-ion interaction energy = -37.94554 (s part = -11.24406) (p part = -26.70148) Hartree energy = 13.54510 exchange energy = -2.89855 ------------------------------------------------- total energy = -15.66282 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 2s(2)2p(4) 3P 0.00000 0.00000 2s(2)2p(3)3d(1) 5D 0.38085 0.38040 2s(1)2p(5) 3P 0.62549 0.62624