Accurate treatment of nonbonded interactions within systematic molecular fragmentation

Matthew A. Addicoat; Michael A. Collins

doi:10.1063/1.3222639

Accurate treatment of nonbonded interactions within systematic molecular fragmentation

Matthew A. Addicoat, Michael A. Collins

Research output: Contribution to journal › Article › peer-review

70 Citations (Scopus)

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.

Original language	English
Article number	104103
Journal	Journal of Chemical Physics
Volume	131
Issue number	10
DOIs	https://doi.org/10.1063/1.3222639
Publication status	Published - 2009

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10.1063/1.3222639

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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.",

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AB - 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.

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Accurate treatment of nonbonded interactions within systematic molecular fragmentation

Abstract

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