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Theoretical and Computational Chemistry Series
London Dispersion Forces in Molecules, Solids and Nano-structures: An Introduction to Physical Models and Computational Methods
By
John Dobson;
John Dobson
Professor of Physics, Griffith University, Australia
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Georg Jansen;
Georg Jansen
University of Duisburg-Essen, Germany
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Tim Gould
Tim Gould
Griffith University, Australia
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Hardback ISBN:
978-1-78262-045-7
PDF ISBN:
978-1-78262-386-1
EPUB ISBN:
978-1-83916-018-9
Special Collection:
2020 ebook collection
No. of Pages:
434
Publication date:
03 Apr 2020
Book Chapter
CHAPTER 4: Supermolecular Wavefunction Methods
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Published:03 Apr 2020
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Special Collection: 2020 ebook collection
Page range:
55 - 97
Citation
London Dispersion Forces in Molecules, Solids and Nano-structures: An Introduction to Physical Models and Computational Methods, The Royal Society of Chemistry, 2020, pp. 55-97.
Download citation file:
We discuss the standard quantum chemical methods that can accurately model dispersion (van der Waals) interactions by treating the vdW-interacting objects together, as parts of a single “super-molecule”. These methods include Configuration Interaction (which, however, is not size-consistent), Møller–Plesset perturbation theory, Coupled Cluster Theory, and Quantum Monte Carlo. The latter methods are considered to be the “gold standard” for accurate prediction of intermolecular vdW interactions.
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