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Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set

TitleBenchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set
Publication TypeJournal Article
Year of Publication2018
AuthorsKim, S, Kaliszewski, CM, Guidez, EB, Gordon, MS
JournalJournal of Physical Chemistry A
Volume122
Pagination4076-4084
Date Published04
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000431151600014
Keywordsab-initio, chemistry, density-functional theory, electrostatic, hartree-fock, interaction energies, interactions, london-dispersion, main-group thermochemistry, molecular-systems, noncovalent interactions, physics, pi-pi-interactions, theory
Abstract

DFT-D methods. Overall, the first-principles derived-D(EFP) correction presents a robust alternative to the empirical-D when used with the B3LYP functional for dispersion-dominant and mixed systems or with Hartree-Fock for hydrogen-bonded systems.

DOI10.1021/acs.jpca.7b11628
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