* Sodium Z = 11 Z_val = 1 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.70 p 2.85 d 2.85 * 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) 3.25 Parameterised (Gaussians) 4.36 * Eigenvalues of the 3s(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.18210 -0.18211 * Energy terms of the Pseudo HF (LS) 3s(1) [2S] state kinetic energy = 0.06734 el-ion interaction energy = -0.24945 (s part = -0.24945) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.18211 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(1) 2S 0.00000 0.00000 3p(1) 2P 0.07250 0.07268 3d(1) 2D 0.12628 0.12644