Reply to “Comment on ‘Depurated Inversion Method for Orbital‐Specific Exchange Potentials’”

where εHF nl are the HF orbital energies, and qnl is usually different from −1. In our article, we presented a numerical method allowing us to obtain orbital-specific effective potentials (the Depurated Inversion Method DIM). The method relies on the substitution of any orbital and energy into a Kohn-Sham-like equation. Through an inversion procedure, the corresponding effective potentials were obtained. After careful optimization of the charges, the poles were eliminated, and appropriate boundary conditions were set (depuration). The main application of these potentials is aimed at the simple generation of the wavefunctions of the particles interacting in dynamical processes. Specifically, to calculate the transition probabilities, a potential is required for the representation of the continuum states. We assumed for all the potentials a Coulombic-type shape