* Gallium Z = 31 Z_val = 3 * Units: Hartrees * Type : DF AREP 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 [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.42459 -0.43431 -0.43429 -0.43431 p -0.20850 -0.20711 -0.20713 -0.20711 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(1) [2P] state kinetic energy = 0.68653 el-ion interaction energy = -3.59333 (s part = -2.58590) (p part = -1.00744) Hartree energy = 1.34801 exchange energy = -0.43247 ------------------------------------------------- total energy = -1.99126 * 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(1) 2P 0.00000 0.00000 AV 0.00000 0.00000 4s(1)4p(2) 4P 0.12071 0.12089 AV 0.20395 0.20498 4p(3) 4S 0.43077 0.43579 AV 0.48063 0.48532 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.