* Hydrogen Z = 1 Z_val = 1 * Units: Hartrees * Type : HF Tabulated * Core radii l value core radii (au) ------- --------------- s 0.50 p 0.50 d 0.50 * 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) 0.49 * Eigenvalues of the 1s(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.50000 -0.50000 * Energy terms of the Pseudo HF (LS) 1s(1) [2S] state kinetic energy = 0.49863 el-ion interaction energy = -0.99863 (s part = -0.99863) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.50000 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 1s(1) 2S 0.00000 0.00000 2p(1) 2P 0.37500 0.37500 3d(1) 2D 0.44444 0.44444