* Magnesium Z = 12 Z_val = 2 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 2.38 p 2.38 d 2.38 * 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) 2.71 Parameterised (Gaussians) 4.39 * Eigenvalues of the 3s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.25305 -0.25305 * Energy terms of the Pseudo HF (LS) 3s(2) [1S] state kinetic energy = 0.22650 el-ion interaction energy = -1.28990 (s part = -1.28990) Hartree energy = 0.55731 exchange energy = -0.27865 ------------------------------------------------- total energy = -0.78475 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 3s(2) 1S 0.00000 0.00000 3s(1)3p(1) 3P 0.06792 0.06716 3s(1)3d(1) 3D 0.18431 0.18451