* Germanium Z = 32 Z_val = 4 * Units: Hartrees * Type : DF AREP 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) 4.53 * Eigenvalues of the 4s(2)4p(2) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.55336 -0.56657 -0.57019 -0.57021 p -0.28735 -0.28629 -0.26946 -0.26937 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(2) [3P] state kinetic energy = 1.27122 el-ion interaction energy = -6.89896 (s part = -3.77472) (p part = -3.12423) Hartree energy = 2.81033 exchange energy = -0.84933 ------------------------------------------------- total energy = -3.66673 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4s(2)4p(2) 3P 0.00000 0.00000 AV 0.00000 0.00000 4s(1)4p(3) 5S 0.12584 0.12457 AV 0.28199 0.28320 4s(2)4p(1)4d(1) 3F 0.00000 0.20990 AV 0.02040 0.02070 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.