* Calcium Z = 20 Z_val = 2 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 3.26 p 3.26 d 3.26 * 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) 3.77 Parameterised (Gaussians) 5.63 * 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 = 0.15035 el-ion interaction energy = -0.97223 (s part = -0.97223) Hartree energy = 0.42926 exchange energy = -0.21463 ------------------------------------------------- total energy = -0.60725 * 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 0.03898 AV 0.06062 0.05985 3d(1)4s(1) 3D 0.08391 0.08235 AV 0.09139 0.09121 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.