* Calcium Z = 20 Z_val = 2 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.48 p 3.48 d 3.48 * 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) 4.03 * Eigenvalues of the 4s(2) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.19553 -0.19631 -0.19631 -0.19631 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2) [1S] state kinetic energy = 0.14750 el-ion interaction energy = -0.96957 (s part = -0.96957) Hartree energy = 0.42944 exchange energy = -0.21472 ------------------------------------------------- total energy = -0.60735 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 4s(1)4p(1) 3P 0.04038 0.03897 AV 0.06062 0.05982 3d(1)4s(1) 3D 0.08391 0.08198 AV 0.09139 0.09090 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.