* Arsenic Z = 33 Z_val = 5 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.51 p 1.85 d 2.38 * 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) 2.72 * 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 -0.70297 -0.71212 -0.71214 p -0.36948 -0.36882 -0.33192 -0.33175 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(3) [4S] state kinetic energy = 2.07140 el-ion interaction energy = -11.67529 (s part = -5.10690) (p part = -6.56839) Hartree energy = 4.74746 exchange energy = -1.20173 ------------------------------------------------- total energy = -6.05815 * 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 0.32789 AV 0.37307 0.37461 4s(2)4p(2)4d(1) 4F - 0.28463 AV 0.05830 0.05913 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.