* Germanium Z = 32 Z_val = 4 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 1.67 p 2.06 d 2.59 * 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) 2.96 Parameterised (Gaussians) 4.41 * Eigenvalues of the 4s(2)4p(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.55336 -0.55336 p -0.28735 -0.28735 * Energy terms of the Pseudo HF (LS) 4s(2)4p(2) [3P] state kinetic energy = 1.25353 el-ion interaction energy = -6.82334 (s part = -3.71229) (p part = -3.11106) Hartree energy = 2.78688 exchange energy = -0.84269 ------------------------------------------------- total energy = -3.62562 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(2)4p(2) 3P 0.00000 0.00000 4s(1)4p(3) 5S 0.11447 0.11243 4s(2)4p(1)4d(1) 3F - 0.20601