* Arsenic Z = 33 Z_val = 5 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.64 p 2.00 d 2.83 * 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) 3.15 * Eigenvalues of the 4s(2)4p(3) state LS Coupling [4S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.68590 -0.70300 -0.71212 -0.71212 p -0.36948 -0.36879 -0.33192 -0.33177 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(3) [4S] state kinetic energy = 2.06448 el-ion interaction energy = -11.66921 (s part = -5.10350) (p part = -6.56571) Hartree energy = 4.74783 exchange energy = -1.20166 ------------------------------------------------- total energy = -6.05856 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4s(2)4p(3) 4S 0.00000 0.00000 AV 0.00000 0.00000 4s(1)4p(4) 4P 0.32662 0.32786 AV 0.37307 0.37461 4s(2)4p(2)4d(1) 4F 0.00000 0.28455 AV 0.05830 0.05909 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.