* Helium Z = 2 Z_val = 2 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 0.60 p 0.60 d 0.60 * 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) 0.59 Parameterised (Gaussians) 1.00 * Eigenvalues of the 1s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.91796 -0.91795 * Energy terms of the Pseudo HF (LS) 1s(2) [1S] state kinetic energy = 2.78515 el-ion interaction energy = -6.66966 (s part = -6.66966) Hartree energy = 2.04859 exchange energy = -1.02430 ------------------------------------------------- total energy = -2.86020 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 1s(2) 1S 0.00000 0.00000 1s(1)2p(1) 3P 0.73024 0.73087 1s(1)3d(1) 3D 0.80611 0.80675