* Indium Z = 49 Z_val = 3 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.24 p 2.96 d 3.57 * 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) 4.08 * 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 -0.39660 -0.39655 -0.39660 p -0.19728 -0.19465 -0.19482 -0.19465 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(1) [2P] state kinetic energy = 0.57695 el-ion interaction energy = -3.21160 (s part = -2.31860) (p part = -0.89300) Hartree energy = 1.21211 exchange energy = -0.38871 ------------------------------------------------- total energy = -1.81125 * 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 0.10711 AV 0.18202 0.18339 5p(3) 4S 0.37796 0.38915 AV 0.42834 0.43494 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.