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Accurate treatment of nonbonded interactions within systematic molecular fragmentation

Addicoat, Matthew A.; Collins, Michael A.


The accuracy of the systematic fragment approach to the estimation of molecular electronic energies is enhanced by a significantly improved treatment of nonbonded interactions between molecular fragments. Distributed electrostatic interactions, pairwise dispersion interactions, and many-body induction are evaluated from ab initio calculations of small molecular fragments. The accuracy of the complete approach is reported for a large sample of typical neutral organic molecules.

CollectionsANU Research Publications
Date published: 2009-09-09
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3222639


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