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The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

Pruitt, Spencer; Addicoat, Matthew; Collins, Michael; Gordon, Mark S


Two electronic structure methods, the fragment molecular orbital (FMO) and systematic molecular fragmentation (SMF) methods, that are based on fragmenting a large molecular system into smaller, more computationally tractable components (fragments), are presented and compared with fully ab initio results for the predicted binding energies of water clusters. It is demonstrated that, even when explicit three-body effects are included (especially necessary for water clusters due to their complex...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c2cp00027j


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