* Hydrogen Z = 1 Z_val = 1 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.00 p 1.00 d 1.00 * 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) 0.99 * Eigenvalues of the 1s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.50000 -0.50001 -0.50001 -0.50001 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 1s(1) [2S] state kinetic energy = 0.49127 el-ion interaction energy = -0.99128 (s part = -0.99128) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.50001 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 1s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 2p(1) 2P 0.37501 0.37501 AV 0.37501 0.37501 3d(1) 2D 0.44445 0.44445 AV 0.44445 0.44445 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.