* Hafnium Z = 72 Z_val = 4 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.85 p 3.00 d 1.56 * 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) 3.53 Parameterised (Gaussians) 4.86 * Eigenvalues of the 5d(2)6s(2) state LS Coupling [3F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.20900 -0.23735 -0.23986 -0.23980 d -0.32443 -0.26274 -0.23936 -0.23878 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(2)6s(2) [3F] state kinetic energy = 2.64390 el-ion interaction energy = -7.02335 (s part = -2.25478) (d part = -4.76857) Hartree energy = 2.32991 exchange energy = -0.64027 ------------------------------------------------- total energy = -2.68981 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(2)6s(2) 3F 0.00000 0.00000 AV 0.00000 0.00000 5d(3)6s(1) 5F 0.03057 0.03577 AV 0.08334 0.08882 5d(4) 5D 0.14874 0.17648 AV 0.19819 0.21252 5d(3)6p(1) 5G 0.19881 0.21695 AV -0.03257 -0.02703 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.