* Silicon Z = 14 Z_val = 4 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL 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) 3.00 * Eigenvalues of the 3s(2)3p(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.53984 -0.53984 p -0.29712 -0.29711 * Energy terms of the Pseudo HF (LS) 3s(2)3p(2) [3P] state kinetic energy = 1.28537 el-ion interaction energy = -6.94759 (s part = -3.69707) (p part = -3.25052) Hartree energy = 2.85818 exchange energy = -0.86402 ------------------------------------------------- total energy = -3.66806 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(2)3p(2) 3P 0.00000 0.00000 3s(1)3p(3) 5S 0.09132 0.08898 3s(2)3p(1)3d(1) 3F 0.21458 0.21477