* Nitrogen Z = 7 Z_val = 5 * Units: Hartrees * Type : HF Tabulated * Core radii l value core radii (au) ------- --------------- s 0.94 p 0.88 d 0.84 * 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) 1.10 * Eigenvalues of the 2s(2)2p(3) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.94532 -0.94532 p -0.56759 -0.56759 * Energy terms of the Pseudo HF (LS) 2s(2)2p(3) [4S] state kinetic energy = 6.72653 el-ion interaction energy = -22.40952 (s part = -8.03786) (p part = -14.37166) Hartree energy = 8.05196 exchange energy = -2.00717 ------------------------------------------------- total energy = -9.63820 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 2s(2)2p(3) 4S 0.00000 0.00000 2s(1)2p(4) 4P 0.41265 0.40939 2s(2)2p(2)3d(1) 4F 0.45647 0.45706