* Nitrogen Z = 7 Z_val = 5 * Units: Hartrees * Type : DF AREP 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 [4S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.94532 -0.94653 -0.96341 -0.96342 p -0.56759 -0.56743 -0.51268 -0.51271 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2)2p(3) [4S] state kinetic energy = 6.73154 el-ion interaction energy = -22.42193 (s part = -8.04521) (p part = -14.37672) Hartree energy = 8.05561 exchange energy = -2.00809 ------------------------------------------------- total energy = -9.64286 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 2s(2)2p(3) 4S 0.00000 0.00000 AV 0.00000 0.00000 2s(1)2p(4) 4P 0.41357 0.41050 AV 0.48486 0.48799 2s(2)2p(2)3d(1) 4F 0.45623 0.45689 AV 0.22210 0.22266 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.