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Dispersion Interactions in QM/EFP

TitleDispersion Interactions in QM/EFP
Publication TypeJournal Article
Year of Publication2017
AuthorsSlipchenko, LV, Gordon, MS, Ruedenberg, K
JournalJournal of Physical Chemistry A
Volume121
Pagination9495-9507
Date Published12
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000418394000011
Keywordschemistry, density-functional, force-field, fragment potential method, gaussian-basis sets, hartree-fock, interaction energies, intermolecular interactions, molecular-orbital methods, perturbation-theory, physics, quantum-chemistry, theory
Abstract

covalent interactions. The computational cost of the dispersion energy computation is low compared to the self-consistent field calculation of the QM subsystem. The dispersion energy is sensitive to the level of theory employed for the QM part and to the electrostatic interactions in the system. The latter means that the dispersion interactions in the QM/EFP method are not purely two-body but have more complex many-body behavior.

DOI10.1021/acs.jpca.7b05875
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