* Niobium Z = 41 Z_val = 5 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 3.10 p 3.01 d 1.41 * 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) 3.58 Parameterised (Gaussians) 3.93 * Eigenvalues of the 4d(4)5s(1) state LS Coupling [6D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.21559 -0.23668 -0.20563 -0.20554 d -0.30065 -0.28550 -0.25380 -0.25351 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(4)5s(1) [6D] state kinetic energy = 6.26783 el-ion interaction energy = -14.70515 (s part = -1.40902) (d part = -13.29614) Hartree energy = 4.41932 exchange energy = -0.89000 ------------------------------------------------- total energy = -4.90800 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(4)5s(1) 6D 0.00000 0.00000 AV 0.00000 0.00000 4d(3)5s(2) 4F 0.02966 0.04101 AV -0.01921 -0.01487 4d(5) 6S 0.05828 0.06992 AV 0.07500 0.07772 4d(4)5p(1) 6F 0.19365 0.20054 AV -0.14390 -0.14768 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.