* Phosphorus Z = 15 Z_val = 5 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * 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 Parameterised (Gaussians) 2.80 * Eigenvalues of the 3s(2)3p(3) state LS Coupling [4S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.69642 -0.69908 -0.70870 -0.70870 p -0.39171 -0.39188 -0.35307 -0.35309 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2)3p(3) [4S] state kinetic energy = 2.29659 el-ion interaction energy = -12.41146 (s part = -5.25578) (p part = -7.15568) Hartree energy = 5.04720 exchange energy = -1.27666 ------------------------------------------------- total energy = -6.34433 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3s(2)3p(3) 4S 0.00000 0.00000 AV 0.00000 0.00000 3s(2)3p(2)3d(1) 4F 0.30024 0.30121 AV 0.04349 0.04394 3s(1)3p(4) 4P 0.30512 0.30516 AV 0.35459 0.35604 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.