* Rhenium Z = 75 Z_val = 7 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.52 p 3.00 d 1.30 * 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) 3.48 Parameterised (Gaussians) 4.19 * Eigenvalues of the 5d(5)6s(2) state LS Coupling [6S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.23067 -0.27169 -0.27854 -0.27843 d -0.51432 -0.43334 -0.37754 -0.37683 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(5)6s(2) [6S] state kinetic energy = 9.55163 el-ion interaction energy = -28.40252 (s part = -4.50169) (d part = -23.90083) Hartree energy = 9.60373 exchange energy = -1.53332 ------------------------------------------------- total energy = -10.78048 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(5)6s(2) 6S 0.00000 0.00000 AV 0.00000 0.00000 5d(6)6s(1) 6D 0.05677 0.06272 AV 0.02541 0.03051 5d(7) 4F 0.19090 0.23254 AV 0.10321 0.11851 5d(6)6p(1) 6F 0.29638 0.33109 AV -0.09758 -0.08597 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.