* Copper Z = 29 Z_val = 11 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.34 p 2.07 d 0.55 * 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) 2.71 Parameterised (Gaussians) 4.09 * Eigenvalues of the 3d(10)4s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.23849 -0.24490 -0.24478 -0.24490 d -0.49123 -0.47960 -0.47973 -0.47960 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(10)4s(1) [2S] state kinetic energy = 91.68648 el-ion interaction energy = -187.27200 (s part = -3.90418) (d part = -183.36782) Hartree energy = 49.95240 exchange energy = -4.68007 ------------------------------------------------- total energy = -50.31319 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(10)4s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 3d(9)4s(2) 2D -0.00181 0.00311 AV -0.00196 0.00311 3d(10)4p(1) 2P 0.11701 0.11331 AV 0.11732 0.11331 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.