* Lutetium Z = 71 Z_val = 3 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 3.01 p 3.17 d 1.72 * 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 Parameterised (Gaussians) 5.48 * Eigenvalues of the 5d(1)6s(2) state LS Coupling [2D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.19886 -0.22245 -0.22255 -0.22245 d -0.24335 -0.18720 -0.18748 -0.18720 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(1)6s(2) [2D] state kinetic energy = 1.14387 el-ion interaction energy = -3.24462 (s part = -1.59844) (d part = -1.64618) Hartree energy = 0.98640 exchange energy = -0.25208 ------------------------------------------------- total energy = -1.36643 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(1)6s(2) 2D 0.00000 0.00000 AV 0.00000 0.00000 5d(2)6s(1) 4F 0.05703 0.06184 AV 0.09796 0.10183 6s(2)6p(1) 2P 0.01094 0.01077 AV 0.01092 0.01077 5d(3) 4F 0.17691 0.19701 AV 0.21923 0.22956 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.