CCSD(T)-in-DFT for enzymology

Our paper A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase has appeared online in JCTC, and was one of the most highly downloaded papers soon after publication.

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Citrate synthase active site and QM/MM reaction profiles computed with DFT and with CCSD(T)-in-DFT for various approximate exchange-correlation functionals.

The great thing about this is that by tuning in CCSD(T) for just a handful of reacting atoms, almost all of the dependence on the approximate exchange-correlation functional is eliminated.

 

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