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Energy decomposition analysis (EDA) based on absolutely localized molecularorbitals (ALMOs) decomposes the interaction energy between molecules intophysically interpretable components like geometry distortion, frozeninteractions, polarization, and charge transfer (CT, also sometimes calledcharge delocalization) interactions. In this work, a numerically exact schemeto decompose the CT interaction energy into pairwise additive terms isintroduced for the ALMO-EDA using density functional theory. Unlikeperturbative pairwise charge-decomposition analysis, the new approach does notbreak down for strongly interacting systems, or show significantexchange-correlation functional dependence in the decomposed energy components.Both the energy lowering and the charge flow associated with CT can bedecomposed. Complementary occupied-virtual orbital pairs (COVPs) that capturethe dominant donor and acceptor CT orbitals are obtained for the newdecomposition. It is applied to systems with different types of interactionsincluding DNA base-pairs, borane-ammonia adducts, and transition metalhexacarbonyls. While consistent with most existing understanding of the natureof CT in these systems, the results also reveal some new insights into theorigin of trends in donor-acceptor interactions.

A Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies