* Silver Z = 47 Z_val = 11 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.56 p 2.39 d 0.97 * 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) 2.96 Parameterised (Gaussians) 3.62 * Eigenvalues of the 4d(10)5s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.21998 -0.23712 -0.23716 -0.23712 d -0.53740 -0.51108 -0.51128 -0.51108 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(10)5s(1) [2S] state kinetic energy = 34.24150 el-ion interaction energy = -103.63569 (s part = -3.58888) (d part = -100.04681) Hartree energy = 35.28223 exchange energy = -3.25912 ------------------------------------------------- total energy = -37.37108 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(10)5s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 4d(9)5s(2) 2D 0.14411 0.14888 AV 0.14220 0.14888 4d(10)5p(1) 2P 0.11066 0.10873 AV 0.11258 0.10873 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.