* Titanium Z = 22 Z_val = 4 * Units: Hartrees * Type : HF GAMESS 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) 4.48 * Eigenvalues of the 3d(2)4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.22079 -0.22074 d -0.44066 -0.44061 * Energy terms of the Pseudo HF (LS) 3d(2)4s(2) [3F] state kinetic energy = 7.92779 el-ion interaction energy = -13.24523 (s part = -2.27419) (d part = -10.97104) Hartree energy = 2.84180 exchange energy = -0.84442 ------------------------------------------------- total energy = -3.32007 * 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 0.02647 3d(3)4p(1) 5G 0.17184 0.18261 3d(4) 5D 0.15638 0.17825