* Oxygen Z = 8 Z_val = 6 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL 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) 1.36 * Eigenvalues of the 2s(2)2p(4) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -1.24432 -1.24643 -1.25196 -1.25201 p -0.63191 -0.63158 -0.61701 -0.61701 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2)2p(4) [3P] state kinetic energy = 11.61875 el-ion interaction energy = -37.92837 (s part = -11.26373) (p part = -26.66464) Hartree energy = 13.54401 exchange energy = -2.89879 ------------------------------------------------- total energy = -15.66440 * 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(4) 3P 0.00000 0.00000 AV 0.00000 0.00000 2s(2)2p(3)3d(1) 5D 0.38047 0.38047 AV 0.47234 0.47288 2s(1)2p(5) 3P 0.62725 0.62735 AV 0.66884 0.67272 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.