* Gold Z = 79 Z_val = 11 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.46 p 2.49 d 1.18 * 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) 2.89 * Eigenvalues of the 5d(10)6s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22078 -0.29152 -0.29194 -0.29152 d -0.52102 -0.45282 -0.45453 -0.45282 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(10)6s(1) [2S] state kinetic energy = 25.18809 el-ion interaction energy = -87.16984 (s part = -3.91862) (d part = -83.25122) Hartree energy = 31.47132 exchange energy = -2.89032 ------------------------------------------------- total energy = -33.40075 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(10)6s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 5d(9)6s(2) 2D 0.09030 0.07213 AV 0.06873 0.07213 5d(10)6p(1) 2P 0.13552 0.15290 AV 0.15614 0.15290 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.