* Lithium Z = 3 Z_val = 1 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.19 p 2.37 d 2.37 * 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) 2.71 Parameterised (Gaussians) 4.44 * Eigenvalues of the 2s(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.19632 -0.19633 * Energy terms of the Pseudo HF (LS) 2s(1) [2S] state kinetic energy = 0.07391 el-ion interaction energy = -0.27024 (s part = -0.27024) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.19633 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 2s(1) 2S 0.00000 0.00000 2p(1) 2P 0.06766 0.06768 3d(1) 2D 0.14075 0.14077