* Indium Z = 49 Z_val = 3 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.06 p 2.70 d 3.25 * 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) 3.76 Parameterised (Gaussians) 4.30 * Eigenvalues of the 5s(2)5p(1) state LS Coupling [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.37266 -0.39658 -0.39655 -0.39658 p -0.19728 -0.19467 -0.19482 -0.19467 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(1) [2P] state kinetic energy = 0.58116 el-ion interaction energy = -3.21448 (s part = -2.32236) (p part = -0.89211) Hartree energy = 1.21136 exchange energy = -0.38862 ------------------------------------------------- total energy = -1.81058 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5s(2)5p(1) 2P 0.00000 0.00000 AV 0.00000 0.00000 5s(1)5p(2) 4P 0.10464 0.10710 AV 0.18202 0.18310 5p(3) 4S 0.37796 0.38886 AV 0.42834 0.43480 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.