* Sodium Z = 11 Z_val = 1 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.34 p 3.34 d 3.34 * 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) 3.81 * Eigenvalues of the 3s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.18210 -0.18234 -0.18234 -0.18234 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(1) [2S] state kinetic energy = 0.06341 el-ion interaction energy = -0.24574 (s part = -0.24574) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.18234 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 3p(1) 2P 0.07272 0.07289 AV 0.07273 0.07289 3d(1) 2D 0.12650 0.12667 AV 0.12650 0.12667 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.