* Beryllium Z = 4 Z_val = 2 * Units: Hartrees * Type : DF AREP 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 [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.30927 -0.30932 -0.30932 -0.30932 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2) [1S] state kinetic energy = 0.30789 el-ion interaction energy = -1.61264 (s part = -1.61264) Hartree energy = 0.68611 exchange energy = -0.34306 ------------------------------------------------- total energy = -0.96169 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 2s(2) 1S 0.00000 0.00000 AV 0.00000 0.00000 2s(1)2p(1) 3P 0.06157 0.05957 AV 0.09634 0.09544 2s(1)3d(1) 3D 0.23892 0.23906 AV 0.23939 0.23954 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.