* Titanium Z = 22 Z_val = 4 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.85 p 2.73 d 0.90 * 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) 3.34 Parameterised (Gaussians) 4.92 * Eigenvalues of the 3d(2)4s(2) state LS Coupling [3F] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22079 -0.22249 -0.22369 -0.22361 d -0.44066 -0.42966 -0.39560 -0.39527 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3d(2)4s(2) [3F] state kinetic energy = 7.77319 el-ion interaction energy = -13.07543 (s part = -2.28917) (d part = -10.78626) Hartree energy = 2.84009 exchange energy = -0.84112 ------------------------------------------------- total energy = -3.30327 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3d(2)4s(2) 3F 0.00000 0.00000 AV 0.00000 0.00000 3d(3)4s(1) 5F 0.02505 0.03171 AV 0.06422 0.07331 3d(3)4p(1) 5G 0.17875 0.18580 AV -0.10079 -0.09523 3d(4) 5D 0.16459 0.18619 AV 0.20092 0.21899 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.