Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 8, Pages 2669-2675Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct300366e
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Funding
- National Science Foundation grant at Indiana University [CHE-0911454]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0911454] Funding Source: National Science Foundation
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A common approach to approximating the full electronic energy of a molecular system is to first divide the system into nonoverlapping (disjoint) fragments and then compute the two-body or three body fragment-fragment interactions using a many-body expansion. In this paper, we demonstrate that, by using a set of fragments which overlap with each other, a many-body expansion converges much faster than using nonoverlapping fragments. A new hierarchical fragmentation scheme is therefore proposed which generalizes the many body expansion expressions and describes a simple procedure for generating the set of overlapping monomers. This method is referred to as the many-overlapping-body (MOB) expansion and is evaluated with two example systems: four dendritic isomers of C29H60 and 10 conformational isomers of a polypeptide molecule. In both examples, the MOB methodology significantly improves the two-body corrected energies.
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