* Rhenium Z = 75 Z_val = 7 * Units: Hartrees * Type : DF AREP GAMESS 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) 4.36 * 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 -0.27168 -0.27854 -0.27834 d -0.51432 -0.43333 -0.37754 -0.37643 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(5)6s(2) [6S] state kinetic energy = 9.56107 el-ion interaction energy = -28.42099 (s part = -4.49724) (d part = -23.92375) Hartree energy = 9.60879 exchange energy = -1.53383 ------------------------------------------------- total energy = -10.78497 * 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 0.06538 AV 0.02541 0.03219 5d(7) 4F 0.19090 0.23741 AV 0.10321 0.12271 5d(6)6p(1) 6F 0.29638 0.33417 AV -0.09758 -0.08404 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.