* Cadmium Z = 48 Z_val = 12 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.31 p 2.75 d 0.91 * 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) 3.19 Parameterised (Gaussians) 3.89 * Eigenvalues of the 4d(10)5s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.26486 -0.28148 -0.28145 -0.28148 d -0.76366 -0.72034 -0.72061 -0.72034 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(10)5s(2) [1S] state kinetic energy = 39.95588 el-ion interaction energy = -125.41368 (s part = -8.59298) (d part = -116.82071) Hartree energy = 42.75694 exchange energy = -3.91120 ------------------------------------------------- total energy = -46.61207 * 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)5s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 4d(10)5s(1)5p(1) 3P 0.09316 0.09495 AV 0.11964 0.12003 4d(9)5s(2)5p(1) 3F 0.41688 0.42579 AV 0.06848 0.09127 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.