* Boron Z = 5 Z_val = 3 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.41 p 1.41 d 1.41 * 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) 1.63 * Eigenvalues of the 2s(2)2p(1) state LS Coupling [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.49471 -0.49492 -0.49492 -0.49492 p -0.30986 -0.30975 -0.30975 -0.30975 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2)2p(1) [2P] state kinetic energy = 1.28277 el-ion interaction energy = -5.06080 (s part = -3.24012) (p part = -1.82068) Hartree energy = 1.79283 exchange energy = -0.55361 ------------------------------------------------- total energy = -2.53881 * 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)2p(1) 2P 0.00000 0.00000 AV 0.00000 0.00000 2s(1)2p(2) 4P 0.07858 0.07674 AV 0.19347 0.19511 2s(2)3d(1) 2D 0.23523 0.23569 AV 0.23521 0.23569 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.