* Titanium Z = 22 Z_val = 4 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.88 p 3.30 d 0.89 * 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) 3.62 Parameterised (Gaussians) 5.12 * Eigenvalues of the 3d(2)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.22079 -0.22069 d -0.44066 -0.44061 * Energy terms of the Pseudo HF (LS) 3d(2)4s(2) [3F] state kinetic energy = 7.87665 el-ion interaction energy = -13.19225 (s part = -2.27689) (d part = -10.91536) Hartree energy = 2.83990 exchange energy = -0.84340 ------------------------------------------------- total energy = -3.31910 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3d(2)4s(2) 3F 0.00000 0.00000 3d(3)4s(1) 5F 0.01984 0.02433 3d(3)4p(1) 5G 0.17184 0.18029 3d(4) 5D 0.15638 0.17317