* Zirconium Z = 40 Z_val = 4 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 3.09 p 3.17 d 1.50 * 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) 3.72 Parameterised (Gaussians) 4.99 * Eigenvalues of the 4d(2)5s(2) state LS Coupling [3F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.20729 -0.21385 -0.21537 -0.21543 d -0.33676 -0.31572 -0.28997 -0.28969 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(2)5s(2) [3F] state kinetic energy = 3.05168 el-ion interaction energy = -7.44051 (s part = -2.10683) (d part = -5.33369) Hartree energy = 2.30899 exchange energy = -0.64414 ------------------------------------------------- total energy = -2.72399 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(2)5s(2) 3F 0.00000 0.00000 AV 0.00000 0.00000 4d(3)5s(1) 5F -0.00052 -0.00016 AV 0.04184 0.04695 4d(4) 5D 0.08898 0.10469 AV 0.12731 0.14061 4d(3)5p(1) 5G 0.14768 0.15177 AV -0.09525 -0.09236 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.