* Copper Z = 29 Z_val = 17 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 1.99 p 1.18 d 1.18 * 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) 2.34 * Eigenvalues of the 3p(6)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 -0.24476 -0.24478 -0.24476 p -3.32482 -3.36244 -3.36287 -3.36244 d -0.49123 -0.47962 -0.47973 -0.47962 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(10)4s(1) [2S] state kinetic energy = 107.14713 el-ion interaction energy = -377.27064 (s part = -6.06738) (p part = -145.75706) (d part = -225.44620) Hartree energy = 134.23335 exchange energy = -11.77940 ------------------------------------------------- total energy = -147.66957 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3p(6)3d(10)4s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(9)4s(2) 2D -0.00181 0.01499 AV -0.00196 0.01499 3p(6)3d(9)4s(1) 3D 0.27163 0.28465 AV 0.27623 0.29078 3p(6)3d(10) 1S 0.24092 0.24155 AV 0.24120 0.24155 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.