Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions.
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DOI: 10.1021/acs.jctc.8b00034
Abstract: Interaction energies computed with density functional theory can be divided into physically meaningful components by symmetry-adapted perturbation theory (DFT-SAPT) or the canonical energy decomposition analysis (EDA). In this work, the decomposition results obtained by these… read more here.
Keywords: energy decomposition; dft sapt; sapt canonical; noncovalent interactions ... See more keywords