* Mercury Z = 80 Z_val = 12 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.30 p 2.78 d 1.14 * 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) 3.22 * Eigenvalues of the 5d(10)6s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.26105 -0.32802 -0.32830 -0.32802 d -0.71420 -0.60289 -0.60455 -0.60289 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(10)6s(2) [1S] state kinetic energy = 28.60040 el-ion interaction energy = -104.71991 (s part = -9.12151) (d part = -95.59839) Hartree energy = 38.24101 exchange energy = -3.52373 ------------------------------------------------- total energy = -41.40221 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(10)6s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 5d(10)6s(1)6p(1) 3P 0.11847 0.13978 AV 0.16285 0.16395 5d(9)6s(2)6p(1) 3F 0.34348 0.34053 AV 0.00164 0.01853 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.