Inter- and Intramolecular Dispersion Interactions

M. Swart; M. Sola; F.M. Bickelhaupt

doi:10.1002/jcc.21693

Inter- and Intramolecular Dispersion Interactions

M. Swart
, M. Sola
, F.M. Bickelhaupt

AIMMS

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

We have investigated the performance of a variety of density functional methods for weak intra- and intermolecular dispersion interactions. Grimme's empirical dispersion correction method is shown to give a good description for these interactions and helps to improve the description of water-hexamer isomers, noble-gas dimers, hydrocarbon C

Original language	English
Pages (from-to)	1117-1127
Journal	Journal of Computational Chemistry
Volume	32
DOIs	https://doi.org/10.1002/jcc.21693
Publication status	Published - 2011

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SDG 6 Clean Water and Sanitation

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10.1002/jcc.21693

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title = "Inter- and Intramolecular Dispersion Interactions",

abstract = "We have investigated the performance of a variety of density functional methods for weak intra- and intermolecular dispersion interactions. Grimme's empirical dispersion correction method is shown to give a good description for these interactions and helps to improve the description of water-hexamer isomers, noble-gas dimers, hydrocarbon C",

author = "M. Swart and M. Sola and F.M. Bickelhaupt",

year = "2011",

doi = "10.1002/jcc.21693",

language = "English",

volume = "32",

pages = "1117--1127",

journal = "Journal of Computational Chemistry",

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AU - Swart, M.

AU - Sola, M.

AU - Bickelhaupt, F.M.

PY - 2011

Y1 - 2011

N2 - We have investigated the performance of a variety of density functional methods for weak intra- and intermolecular dispersion interactions. Grimme's empirical dispersion correction method is shown to give a good description for these interactions and helps to improve the description of water-hexamer isomers, noble-gas dimers, hydrocarbon C

AB - We have investigated the performance of a variety of density functional methods for weak intra- and intermolecular dispersion interactions. Grimme's empirical dispersion correction method is shown to give a good description for these interactions and helps to improve the description of water-hexamer isomers, noble-gas dimers, hydrocarbon C

U2 - 10.1002/jcc.21693

DO - 10.1002/jcc.21693

M3 - Article

SN - 0192-8651

VL - 32

SP - 1117

EP - 1127

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

ER -

Inter- and Intramolecular Dispersion Interactions

Abstract

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