When using energy decomposition analysis to analyze the total interaction energy between two molecules (or ions) that form a complex, it is customary to ask what the energy would be if two infinitely separated molecules are brought together without relaxing their electron densities. This so-called frozen density energy is difficult to define in wave function-based methods, but can be calculated variationally with the constrained search formulation of density functional theory (DFT). Our density-based energy decomposition analysis (DEDA) has successfully implemented this feature. We will examine the theoretical basis of our approach, particularly the issues associcated with finite basis sets. We will then present some DEDA applications in hydrogen-bonded complexes as well as cation-anion complexes.

Theory and applications of density-base energy decomposition analysis (DEDA)

255th National Meeting (2018)

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