* Barium Z = 56 Z_val = 2 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 4.13 p 4.53 d 2.36 * 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) 5.18 Parameterised (Gaussians) 7.33 * Eigenvalues of the 6s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.15753 -0.16379 -0.16318 -0.16379 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 6s(2) [1S] state kinetic energy = 0.11239 el-ion interaction energy = -0.79366 (s part = -0.79366) Hartree energy = 0.35369 exchange energy = -0.17685 ------------------------------------------------- total energy = -0.50442 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 6s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 6s(1)6p(1) 3P 0.03099 0.03309 AV 0.04815 0.04975 5d(1)6s(1) 3D 0.03170 0.03201 AV 0.03919 0.04008 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.