* Phosphorus Z = 15 Z_val = 5 * Units: Hartrees * Type : HF Tabulated * Core radii l value core radii (au) ------- --------------- s 1.48 p 1.71 d 1.71 * 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) 1.98 * Eigenvalues of the 3s(2)3p(3) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.69642 -0.69642 p -0.39171 -0.39171 * Energy terms of the Pseudo HF (LS) 3s(2)3p(3) [4S] state kinetic energy = 2.29183 el-ion interaction energy = -12.39020 (s part = -5.24188) (p part = -7.14832) Hartree energy = 5.04015 exchange energy = -1.27494 ------------------------------------------------- total energy = -6.33316 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(2)3p(3) 4S 0.00000 0.00000 3s(2)3p(2)3d(1) 4F 0.30062 0.30089 3s(1)3p(4) 4P 0.30226 0.30297