2021
DOI: 10.33774/chemrxiv-2021-pk7m6
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Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

Abstract: Embedding theory is a powerful computational chemistry approach to exploring the electronic structure and dynamics of complex systems, with QM/MM being the prime example. A challenge arises when trying to apply embedding methodology to systems with diffusible particles, e.g. solvents, if some of them must be included in the QM region, for example in the description of solvent supported electronic states or reactions involving proton transfer or charge-transfer-to-solvent: without a special treatment, inter-dif… Show more

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