* Calcium Z = 20 Z_val = 2 * Units: Hartrees * Type : HF 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) 5.55 * Eigenvalues of the 4s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.19553 -0.19553 * Energy terms of the Pseudo HF (LS) 4s(2) [1S] state kinetic energy = 0.14956 el-ion interaction energy = -0.96824 (s part = -0.96824) Hartree energy = 0.42761 exchange energy = -0.21381 ------------------------------------------------- total energy = -0.60487 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(2) 1S 0.00000 0.00000 4s(1)4p(1) 3P 0.03942 0.03792 3d(1)4s(1) 3D 0.08093 0.07905