* Tungsten Z = 74 Z_val = 6 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.77 p 2.77 d 1.46 * 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) 3.21 * Eigenvalues of the 5d(4)6s(2) state LS Coupling [5D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22481 -0.26197 -0.26688 -0.26677 d -0.44635 -0.37265 -0.33282 -0.33220 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(4)6s(2) [5D] state kinetic energy = 6.83716 el-ion interaction energy = -19.44740 (s part = -3.71625) (d part = -15.73115) Hartree energy = 6.51273 exchange energy = -1.21487 ------------------------------------------------- total energy = -7.31238 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(4)6s(2) 5D 0.00000 0.00000 AV 0.00000 0.00000 5d(5)6s(1) 7S -0.05361 -0.05370 AV 0.04794 0.05321 5d(6) 5D 0.13411 0.17009 AV 0.13942 0.15435 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.