* Rhenium Z = 75 Z_val = 7 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.70 p 3.21 d 1.39 * 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) 3.72 * 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 -0.27162 -0.27854 -0.27836 d -0.51432 -0.43338 -0.37754 -0.37671 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(5)6s(2) [6S] state kinetic energy = 9.54502 el-ion interaction energy = -28.40041 (s part = -4.50178) (d part = -23.89863) Hartree energy = 9.60626 exchange energy = -1.53363 ------------------------------------------------- total energy = -10.78276 * 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 0.06296 AV 0.02541 0.03063 5d(7) 4F 0.19090 0.23314 AV 0.10321 0.11891 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.