We have recently untertaken an examination of how non-covalent interactions are affected by their environment in molecular clusters, molecular solids, or aqueous solution. Under the framework of the many-body expansion (MBE), we are examining convergence with respect to the truncation of the MBE, as well as with respect to the level of theory used. Benchmark results are obtained where feasible using estimates of the coupled-cluster complete-basis-set [CCSD(T)/CBS] limit. Results for several prototype systems will be presented.

Systematic studies of non-covalent interactions in clusters and condensed phases

2019 Spring National Meeting

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