* Palladium Z = 46 Z_val = 10 * Units: Hartrees * Type : DF AREP Tabulated * 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 * 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 -0.32782 -0.32809 -0.32782 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(10) [1S] state kinetic energy = 28.83575 el-ion interaction energy = -84.08090 (d part = -84.08090) Hartree energy = 28.87052 exchange energy = -2.88705 ------------------------------------------------- total energy = -29.26168 * 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 -0.00248 AV 0.00871 0.00412 4d(9)5p(1) 3F 0.11716 0.11605 AV -0.15460 -0.15535 4d(8)5s(2) 3F 0.08391 0.07862 AV 0.12278 0.12234 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.