* Copper Z = 29 Z_val = 11 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.40 p 2.57 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) 2.97 Parameterised (Gaussians) 3.26 * Eigenvalues of the 3d(10)4s(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.23849 -0.23849 d -0.49123 -0.49128 * Energy terms of the Pseudo HF (LS) 3d(10)4s(1) [2S] state kinetic energy = 92.37268 el-ion interaction energy = -188.40979 (s part = -3.82246) (d part = -184.58733) Hartree energy = 50.14639 exchange energy = -4.70350 ------------------------------------------------- total energy = -50.59422 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(10)4s(1) 2S 0.00000 0.00000 3d(9)4s(2) 2D 0.01366 0.01943 3d(10)4p(1) 2P 0.11231 0.11124