* Bromine Z = 35 Z_val = 7 * Units: Hartrees * Type : DF AREP 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) 2.89 * Eigenvalues of the 4s(2)4p(5) state LS Coupling [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.99268 -1.02101 -1.02099 -1.02101 p -0.45709 -0.45600 -0.45616 -0.45600 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4s(2)4p(5) [2P] state kinetic energy = 4.22963 el-ion interaction energy = -26.17447 (s part = -8.19294) (p part = -17.98152) Hartree energy = 10.89668 exchange energy = -2.08526 ------------------------------------------------- total energy = -13.13342 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4s(2)4p(5) 2P 0.00000 0.00000 AV 0.00000 0.00000 4s(1)4p(6) 2S 0.55464 0.55820 AV 0.55635 0.55820 4s(2)4p(4)4d(1) 4F 0.33407 0.33376 AV 0.13566 0.13618 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.