* Molybdenum Z = 42 Z_val = 6 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.19 p 3.06 d 1.38 * 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) 3.64 * Eigenvalues of the 4d(5)5s(1) state LS Coupling [7S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22273 -0.24900 -0.21217 -0.21249 d -0.35792 -0.33903 -0.29622 -0.29590 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(5)5s(1) [7S] state kinetic energy = 9.34642 el-ion interaction energy = -23.15872 (s part = -1.78122) (d part = -21.37750) Hartree energy = 7.14941 exchange energy = -1.21533 ------------------------------------------------- total energy = -7.87822 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(5)5s(1) 7S 0.00000 0.00000 AV 0.00000 0.00000 4d(4)5s(2) 5D 0.08763 0.10182 AV 0.00357 0.00780 4d(6) 5D 0.15962 0.17653 AV 0.05945 0.06223 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.