Interactions between large molecules pose a puzzle for reference quantum mechanical methods

Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.

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Autores principales:	Yasmine S. Al-Hamdani, Péter R. Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/d9ffa8e0ab9a4d9ea6084644a57e1b15
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spelling	oai:doaj.org-article:d9ffa8e0ab9a4d9ea6084644a57e1b152021-12-02T17:12:23ZInteractions between large molecules pose a puzzle for reference quantum mechanical methods10.1038/s41467-021-24119-32041-1723https://doaj.org/article/d9ffa8e0ab9a4d9ea6084644a57e1b152021-06-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-24119-3https://doaj.org/toc/2041-1723Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.Yasmine S. Al-HamdaniPéter R. NagyAndrea ZenDennis BartonMihály KállayJan Gerit BrandenburgAlexandre TkatchenkoNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Yasmine S. Al-Hamdani Péter R. Nagy Andrea Zen Dennis Barton Mihály Kállay Jan Gerit Brandenburg Alexandre Tkatchenko Interactions between large molecules pose a puzzle for reference quantum mechanical methods
description	Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.
format	article
author	Yasmine S. Al-Hamdani Péter R. Nagy Andrea Zen Dennis Barton Mihály Kállay Jan Gerit Brandenburg Alexandre Tkatchenko
author_facet	Yasmine S. Al-Hamdani Péter R. Nagy Andrea Zen Dennis Barton Mihály Kállay Jan Gerit Brandenburg Alexandre Tkatchenko
author_sort	Yasmine S. Al-Hamdani
title	Interactions between large molecules pose a puzzle for reference quantum mechanical methods
title_short	Interactions between large molecules pose a puzzle for reference quantum mechanical methods
title_full	Interactions between large molecules pose a puzzle for reference quantum mechanical methods
title_fullStr	Interactions between large molecules pose a puzzle for reference quantum mechanical methods
title_full_unstemmed	Interactions between large molecules pose a puzzle for reference quantum mechanical methods
title_sort	interactions between large molecules pose a puzzle for reference quantum mechanical methods
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/d9ffa8e0ab9a4d9ea6084644a57e1b15
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Interactions between large molecules pose a puzzle for reference quantum mechanical methods

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