* Palladium Z = 46 Z_val = 10 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.14 p 2.45 d 1.03 * 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) 2.83 Parameterised (Gaussians) 3.55 * Eigenvalues of the 4d(10) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- d -0.33600 -0.32781 -0.32809 -0.32781 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(10) [1S] state kinetic energy = 28.95135 el-ion interaction energy = -84.27706 (d part = -84.27706) Hartree energy = 28.91534 exchange energy = -2.89153 ------------------------------------------------- total energy = -29.30190 * 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) 1S 0.00000 0.00000 AV 0.00000 0.00000 4d(9)5s(1) 3D 0.00540 -0.00158 AV 0.00871 0.00500 4d(9)5p(1) 3F 0.11716 0.11648 AV -0.15460 -0.15492 4d(8)5s(2) 3F 0.08391 0.08106 AV 0.12278 0.12477 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.