* Boron Z = 5 Z_val = 3 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * 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 Parameterised (Gaussians) 2.04 * Eigenvalues of the 2s(2)2p(1) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.49471 -0.49471 p -0.30986 -0.30985 * Energy terms of the Pseudo HF (LS) 2s(2)2p(1) [2P] state kinetic energy = 1.28124 el-ion interaction energy = -5.05620 (s part = -3.23624) (p part = -1.81997) Hartree energy = 1.79068 exchange energy = -0.55284 ------------------------------------------------- total energy = -2.53711 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 2s(2)2p(1) 2P 0.00000 0.00000 2s(1)2p(2) 4P 0.07840 0.07682 2s(2)3d(1) 2D 0.23531 0.23583