Ab initio effective one‐electron potential operators: Applications for charge‐transfer energy in effective fragment potentials

This work presents a theoretical procedure to reduce fragment-based methods of Quantum Chemistry into effective fragment potentials via the effective elimination of the electron repulsion integrals in terms of the effective one-electron potential operators (EOPs). Thus, the computational cost can be greatly reduced. Our method is discussed on an example of charge transfer energy formulation within the second generation of effective fragment potential method (EFP2), a commonly used ab initio force field