* Gallium Z = 31 Z_val = 3 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 1.84 p 2.37 d 2.82 * 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) 3.26 Parameterised (Gaussians) 4.43 * Eigenvalues of the 4s(2)4p(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.42459 -0.42459 p -0.20850 -0.20850 * Energy terms of the Pseudo HF (LS) 4s(2)4p(1) [2P] state kinetic energy = 0.67425 el-ion interaction energy = -3.54327 (s part = -2.53887) (p part = -1.00440) Hartree energy = 1.33250 exchange energy = -0.42683 ------------------------------------------------- total energy = -1.96335 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(2)4p(1) 2P 0.00000 0.00000 4s(1)4p(2) 4P 0.11237 0.11183 4p(3) 4S 0.41280 0.41605