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Approximate ab initio energies by systematic molecular fragmentation

Deev, Vitali; Collins, Michael

Description

A scheme is introduced for generating a hierarchy of molecular fragmentations by which the total electronic energy can be approximated from the energies of the fragments. Higher levels in the hierarchy produce molecular fragments of larger size and approximate the total electronic energy more reliably. A correction to account for nonbonded interactions is also presented. The accuracy of the approach is tested for a number of examples, and shown to be essentially independent of the level of ab...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
URI: http://hdl.handle.net/1885/78750
Source: Journal of Chemical Physics
DOI: 10.1063/1.1879792

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