Separating charge-transfer and polarization contributions to induction

Determine the most appropriate quantitative method for separating charge-transfer and polarization contributions within the induction energy of intermolecular interactions.

Background

The paper explains that symmetry-adapted perturbation theory commonly groups charge transfer and polarization together in the second-order induction term, making their separate identification difficult. Several approaches have been proposed to distinguish these effects quantitatively.

Because the separation affects the interpretation and modeling of short-range charge transfer and long-range polarization, the lack of an agreed-upon procedure remains an unresolved methodological issue. DensIP models the induction component phenomenologically rather than resolving this ambiguity.

References

Several methods have been suggested to separate these two phenomena quantitatively, however there is no consensus yet as to what is the best way to do this.

— Accurate and Transferable Intermolecular Potential Based on Machine-Learned Molecular Electron Density  (2608.20753 - Wing et al., 21 Aug 2026) in Theory, subsection “Induction”