* Germanium Z = 32 Z_val = 4 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.76 p 2.27 d 2.88 * 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) 3.29 * 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 -0.56658 -0.57019 -0.57020 p -0.28735 -0.28626 -0.26946 -0.26938 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(2) [3P] state kinetic energy = 1.26432 el-ion interaction energy = -6.89379 (s part = -3.77094) (p part = -3.12285) Hartree energy = 2.81140 exchange energy = -0.84951 ------------------------------------------------- total energy = -3.66757 * 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 0.12468 AV 0.28199 0.28315 4s(2)4p(1)4d(1) 3F 0.00000 0.20990 AV 0.02040 0.02080 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.