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

71 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

Access to Document

10.1063/1.3222639

Cite this

@article{e12ee78b358e436d86fae44d29d5276e,

title = "Accurate treatment of nonbonded interactions within systematic molecular fragmentation",

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.",

author = "Addicoat, \{Matthew A.\} and Collins, \{Michael A.\}",

year = "2009",

doi = "10.1063/1.3222639",

language = "English",

volume = "131",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "10",

}

TY - JOUR

T1 - Accurate treatment of nonbonded interactions within systematic molecular fragmentation

AU - Addicoat, Matthew A.

AU - Collins, Michael A.

PY - 2009

Y1 - 2009

N2 - 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.

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.

UR - https://www.scopus.com/pages/publications/70349273916

U2 - 10.1063/1.3222639

DO - 10.1063/1.3222639

M3 - Article

SN - 0021-9606

VL - 131

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 10

M1 - 104103

ER -

Accurate treatment of nonbonded interactions within systematic molecular fragmentation

Abstract

Access to Document

Other files and links

Fingerprint

Cite this