A generally applicable atomic-charge dependent London dispersion correction

Caldeweyher, Eike; Ehlert, Sebastian; Hansen, Andreas M; Neugebauer, Hagen; Spicher, Sebastian; Bannwarth, Christoph; Grimme, Stefan

doi:10.1063/1.5090222

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A generally applicable atomic-charge dependent London dispersion correction

Author(s): Eike Caldeweyher ¹ , Sebastian Ehlert ¹ , Andreas Hansen ¹ , Hagen Neugebauer ¹ , Sebastian Spicher ¹ , Christoph Bannwarth ¹ ^, ² , Stefan Grimme ¹

Publication date Created: April 21 2019

Publication date (Print): April 21 2019

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Generalized Gradient Approximation Made Simple

John P Perdew, Kieron Burke, Matthias Ernzerhof (1997)

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Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone (1999)

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Molpro: a general-purpose quantum chemistry program package

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Journal

Title: The Journal of Chemical Physics

Abbreviated Title: J. Chem. Phys.

Publisher: AIP Publishing

ISSN (Print): 0021-9606

ISSN (Electronic): 1089-7690

Publication date Created: April 21 2019

Publication date (Print): April 21 2019

Volume: 150

Issue: 15

Page: 154122

Affiliations

[1 ]Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie der Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany

[2 ]Department of Chemistry, Stanford University, Stanford, California 94305, USA

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DOI: 10.1063/1.5090222

PubMed ID: 31005066

SO-VID: 00867efb-089d-45f1-9817-79c71e3d17fd

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A generally applicable atomic-charge dependent London dispersion correction

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Atomic Force Microscopy

Most cited references 92

Generalized Gradient Approximation Made Simple

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Molpro: a general-purpose quantum chemistry program package

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