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Accurate treatment of nonbonded interactions within systematic molecular fragmentation

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Date

2009-09-09

Authors

Addicoat, Matthew A.
Collins, Michael A.

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

Abstract

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.

Description

Keywords

Keywords: Ab initio calculations; Dispersion interaction; Electrostatic interactions; Many-body; Molecular fragmentation; Molecular fragments; Nonbonded interaction; Organic molecules; Molecular electronics; Molecular mechanics

Citation

URI

http://hdl.handle.net/1885/16811

Collections

ANU Research Publications

Source

The Journal of Chemical Physics

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1063/1.3222639

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