* Tungsten Z = 74 Z_val = 6 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.59 p 2.63 d 1.37 * 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) 3.04 Parameterised (Gaussians) 3.67 * 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 -0.26681 d -0.44635 -0.37252 -0.33282 -0.33177 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(4)6s(2) [5D] state kinetic energy = 6.84355 el-ion interaction energy = -19.48716 (s part = -3.73267) (d part = -15.75449) Hartree energy = 6.53340 exchange energy = -1.21860 ------------------------------------------------- total energy = -7.32882 * 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 -0.05435 AV 0.04794 0.05354 5d(6) 5D 0.13411 0.17079 AV 0.13942 0.15506 5d(5)6p(1) 7P 0.24021 0.26548 AV 0.16921 0.17213 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.