* Beryllium Z = 4 Z_val = 2 * Units: Hartrees * Type : HF GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.88 p 1.96 d 1.96 * 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) 2.20 Parameterised (Gaussians) 3.71 * Eigenvalues of the 2s(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.30927 -0.30927 * Energy terms of the Pseudo HF (LS) 2s(2) [1S] state kinetic energy = 0.30783 el-ion interaction energy = -1.61235 (s part = -1.61235) Hartree energy = 0.68599 exchange energy = -0.34300 ------------------------------------------------- total energy = -0.96153 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 2s(2) 1S 0.00000 0.00000 2s(1)2p(1) 3P 0.06152 0.05950 2s(1)3d(1) 3D 0.23888 0.23901