* Titanium Z = 22 Z_val = 10 * Units: Hartrees * Core radii l value core radii (au) ------- --------------- s 2.39 p 1.39 d 1.39 * 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) 2.81 * Eigenvalues of the 3p(6)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 -0.22255 -0.22369 -0.22370 p -1.79509 -1.79646 -1.80559 -1.80551 d -0.44066 -0.43186 -0.39560 -0.39559 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3p(6)3d(2)4s(2) [3F] state kinetic energy = 21.58680 el-ion interaction energy = -84.64855 (s part = -5.91438) (p part = -60.43810) (d part = -18.29608) Hartree energy = 29.25446 exchange energy = -3.76738 ------------------------------------------------- total energy = -37.57467 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3p(6)3d(2)4s(2) 3F 0.00000 0.00000 AV 0.00000 0.00000 3p(6)3d(3)4s(1) 5F 0.02505 0.02293 AV 0.06422 0.06626 3p(6)3d(4) 5D 0.16459 0.17145 AV 0.20092 0.20701 3p(6)3d(2)4s(1) 4F 0.20374 0.19986 AV 0.21458 0.21467 3p(6)3d(3) 4F 0.22679 0.23260 AV 0.25564 0.26119 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.