* Aluminium Z = 13 Z_val = 3 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.08 p 2.64 d 2.64 * 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) 3.02 * Eigenvalues of the 3s(2)3p(1) state LS Coupling [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.39342 -0.39446 -0.39446 -0.39446 p -0.20995 -0.20958 -0.20958 -0.20958 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2)3p(1) [2P] state kinetic energy = 0.60930 el-ion interaction energy = -3.36784 (s part = -2.37536) (p part = -0.99248) Hartree energy = 1.29173 exchange energy = -0.41171 ------------------------------------------------- total energy = -1.87852 * 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(1) 2P 0.00000 0.00000 AV 0.00000 0.00000 3s(1)3p(2) 4P 0.08688 0.08622 AV 0.16872 0.16943 3s(2)3d(1) 2D 0.14378 0.14397 AV 0.14375 0.14397 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.