* Arsenic Z = 33 Z_val = 5 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * 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 Parameterised (Gaussians) 3.55 * Eigenvalues of the 4s(2)4p(3) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.68590 -0.68590 p -0.36948 -0.36948 * Energy terms of the Pseudo HF (LS) 4s(2)4p(3) [4S] state kinetic energy = 2.04021 el-ion interaction energy = -11.55129 (s part = -5.01696) (p part = -6.53433) Hartree energy = 4.70785 exchange energy = -1.19243 ------------------------------------------------- total energy = -5.99566 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(2)4p(3) 4S 0.00000 0.00000 4s(1)4p(4) 4P 0.31127 0.31224 4s(2)4p(2)4d(1) 4F - 0.28472