* Helium Z = 2 Z_val = 2 * Units: Hartrees * Type : DF AREP Tabulated * 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) 0.60 * Eigenvalues of the 1s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.91796 -0.91800 -0.91799 -0.91800 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 1s(2) [1S] state kinetic energy = 2.78680 el-ion interaction energy = -6.67191 (s part = -6.67191) Hartree energy = 2.04912 exchange energy = -1.02456 ------------------------------------------------- total energy = -2.86055 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 1s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 1s(1)2p(1) 3P 0.73021 0.73088 AV 0.73311 0.73379 1s(1)3d(1) 3D 0.80607 0.80676 AV 0.80608 0.80677 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.