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Exploring intermolecular interactions through Coupled Cluster, Density Functional, and Multireference Symmetry-Adapted Perturbation Theories
Smith, Daniel (2015-12-08)
Intermolecular interactions are computed at successively lower levels of theory to establish the relative accuracy of each level. A set of 21 small molecules was first computed using the CCSDT(Q) level of theory to establish ...