* Antimony Z = 51 Z_val = 5 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.91 p 2.36 d 3.00 * 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) 3.43 * Eigenvalues of the 5s(2)5p(3) state LS Coupling [4S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.58177 -0.61940 -0.62683 -0.62686 p -0.33471 -0.33369 -0.30062 -0.30000 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(3) [4S] state kinetic energy = 1.60418 el-ion interaction energy = -9.98597 (s part = -4.40981) (p part = -5.57616) Hartree energy = 4.11393 exchange energy = -1.04297 ------------------------------------------------- total energy = -5.31083 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5s(2)5p(3) 4S 0.00000 0.00000 AV 0.00000 0.00000 5s(1)5p(4) 4P 0.27820 0.28315 AV 0.32066 0.32279 5p(5) 2P 0.76145 0.77989 AV 0.71496 0.72332 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.