Calculation of the linear response function by the atom–bond electronegativity equalization method (ABEEM)

Based on density functional theory (DFT) and atom–bond electronegativity equalization method (ABEEM), the condensed linear response function related to the chemical bond region is defined, determined and calculated for some molecules and the results are in good agreement with the usual chemical knowledge. The strengths among all the couplings between the electron density and the potential are in the order of atom–atom, atom–bond and bond–bond. The effect of a change in the potential of every H atom on the electron density of any chemical bond is almost negligible, and the electron density of all the C–H bonds rarely varies with a shift in the potential of any atoms.