* Lithium Z = 3 Z_val = 1 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.10 p 3.10 d 3.10 * 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) 3.40 * Eigenvalues of the 2s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.19632 -0.19634 -0.19634 -0.19634 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(1) [2S] state kinetic energy = 0.07046 el-ion interaction energy = -0.26680 (s part = -0.26680) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.19634 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 2s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 2p(1) 2P 0.06767 0.06769 AV 0.06767 0.06769 3d(1) 2D 0.14076 0.14078 AV 0.14076 0.14078 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.