* Magnesium Z = 12 Z_val = 2 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 2.54 p 2.54 d 2.54 * 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) 2.90 * Eigenvalues of the 3s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.25305 -0.25344 -0.25344 -0.25344 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 3s(2) [1S] state kinetic energy = 0.22132 el-ion interaction energy = -1.28587 (s part = -1.28587) Hartree energy = 0.55766 exchange energy = -0.27883 ------------------------------------------------- total energy = -0.78572 * 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) 1S 0.00000 0.00000 AV 0.00000 0.00000 3s(1)3p(1) 3P 0.06840 0.06768 AV 0.09346 0.09315 3s(1)3d(1) 3D 0.18466 0.18485 AV 0.18585 0.18603 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.