* Silicon Z = 14 Z_val = 4 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.67 p 2.01 d 2.06 * 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) 2.36 Parameterised (Gaussians) 3.42 * 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 -0.54522 p -0.29712 -0.29695 -0.27967 -0.27969 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2)3p(2) [3P] state kinetic energy = 1.28759 el-ion interaction energy = -6.95849 (s part = -3.70673) (p part = -3.25175) Hartree energy = 2.86198 exchange energy = -0.86510 ------------------------------------------------- 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 0.09049 AV 0.25278 0.25356 3s(2)3p(1)3d(1) 3F 0.21425 0.21473 AV 0.00403 0.00459 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.