A multistate (multiconfiguration) density functional theory (MSDFT) is presented, making use of a rigorously constrained density functional theory based on block-localization of Kohn-Sham orbitals for individual, valence bond-like configurations.  Applications to proton-coupled electron transfer reactions will be discussed along with energy decomposition analysis of intermolecular interactions.

Multistate density functional theory (MSDFT) with block-localized diabatic configurations

243rd National Meeting (2012)

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