Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations.
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DOI: 10.1021/acs.jctc.8b00537
Abstract: We present an improved energy decomposition analysis (EDA) scheme for understanding intermolecular interactions in delocalized excited states, especially in excimers. In the EDA procedure, excited states are treated with linear response theory such as configuration… read more here.
Keywords: energy decomposition; energy; theory; decomposition analysis ... See more keywords