* Bromine Z = 35 Z_val = 7 * Units: Hartrees * Type : HF GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 1.32 p 1.52 d 1.94 * 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) 2.16 Parameterised (Gaussians) 3.82 * Eigenvalues of the 4s(2)4p(5) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.99268 -0.99268 p -0.45709 -0.45708 * Energy terms of the Pseudo HF (LS) 4s(2)4p(5) [2P] state kinetic energy = 4.16512 el-ion interaction energy = -25.91710 (s part = -8.04062) (p part = -17.87648) Hartree energy = 10.81051 exchange energy = -2.06991 ------------------------------------------------- total energy = -13.01138 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 4s(2)4p(5) 2P 0.00000 0.00000 4s(1)4p(6) 2S 0.52984 0.53139 4s(2)4p(4)4d(1) 4F 0.33496 0.33467