* Silicon Z = 14 Z_val = 4 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.76 p 2.18 d 2.18 * 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) 2.52 * Eigenvalues of the 3s(2)3p(2) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.53984 -0.54162 -0.54522 -0.54523 p -0.29712 -0.29693 -0.27967 -0.27967 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2)3p(2) [3P] state kinetic energy = 1.28375 el-ion interaction energy = -6.95467 (s part = -3.70114) (p part = -3.25352) Hartree energy = 2.86195 exchange energy = -0.86505 ------------------------------------------------- total energy = -3.67401 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 3s(2)3p(2) 3P 0.00000 0.00000 AV 0.00000 0.00000 3s(1)3p(3) 5S 0.09313 0.09071 AV 0.25278 0.25379 3s(2)3p(1)3d(1) 3F 0.21425 0.21462 AV 0.00403 0.00431 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.