* Tungsten Z = 74 Z_val = 6 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL 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) 4.85 * 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 -0.26200 -0.26688 -0.26678 d -0.44635 -0.37266 -0.33282 -0.33219 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(4)6s(2) [5D] state kinetic energy = 6.84982 el-ion interaction energy = -19.46460 (s part = -3.71974) (d part = -15.74486) Hartree energy = 6.51543 exchange energy = -1.21537 ------------------------------------------------- total energy = -7.31471 * 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 -0.05316 AV 0.04794 0.05361 5d(6) 5D 0.13411 0.17113 AV 0.13942 0.15535 5d(5)6p(1) 7P 0.24021 0.26447 AV 0.16921 0.17150 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.