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Issue 21, 2012
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The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

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Abstract

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 hydrogen-bonded networks) both methods present viable, computationally efficient alternatives to fully ab initio quantum chemistry.

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

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Publication details

The article was received on 04 Jan 2012, accepted on 20 Feb 2012 and first published on 20 Feb 2012


Article type: Paper
DOI: 10.1039/C2CP00027J
Citation: Phys. Chem. Chem. Phys., 2012,14, 7752-7764
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    The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

    S. R. Pruitt, M. A. Addicoat, M. A. Collins and M. S. Gordon, Phys. Chem. Chem. Phys., 2012, 14, 7752
    DOI: 10.1039/C2CP00027J

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