* Aluminium Z = 13 Z_val = 3 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.94 p 2.28 d 2.28 * 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) 2.64 Parameterised (Gaussians) 3.84 * Eigenvalues of the 3s(2)3p(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.39342 -0.39341 p -0.20995 -0.20995 * Energy terms of the Pseudo HF (LS) 3s(2)3p(1) [2P] state kinetic energy = 0.61547 el-ion interaction energy = -3.37122 (s part = -2.37848) (p part = -0.99274) Hartree energy = 1.29098 exchange energy = -0.41150 ------------------------------------------------- total energy = -1.87626 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(2)3p(1) 2P 0.00000 0.00000 3s(1)3p(2) 4P 0.08584 0.08489 3s(2)3d(1) 2D 0.14408 0.14436