* Gold Z = 79 Z_val = 11 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.30 p 2.36 d 1.11 * 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) 2.74 Parameterised (Gaussians) 3.21 * 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 -0.29155 -0.29194 -0.29155 d -0.52102 -0.45285 -0.45453 -0.45285 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(10)6s(1) [2S] state kinetic energy = 25.17732 el-ion interaction energy = -87.11685 (s part = -3.92208) (d part = -83.19477) Hartree energy = 31.44788 exchange energy = -2.88812 ------------------------------------------------- total energy = -33.37978 * 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 0.07238 AV 0.06873 0.07238 5d(10)6p(1) 2P 0.13552 0.15293 AV 0.15614 0.15293 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.