Improved basis-set incompleteness potentials for accurate density-functional theory calculations in large systems

Otero de la Roza, Alberto; Dilabio, Gino A.

doi:10.1021/acs.jctc.0c00102

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Improved basis-set incompleteness potentials for accurate density-functional theory calculations in large systems

dc.contributor.author	Otero de la Roza, Alberto
dc.contributor.author	Dilabio, Gino A.
dc.date.accessioned	2021-01-27T10:19:55Z
dc.date.available	2021-01-27T10:19:55Z
dc.date.issued	2020
dc.identifier.citation	Journal of Chemical Theory and Computation, 16(7), p. 4176-4191 (2020); doi:10.1021/acs.jctc.0c00102
dc.identifier.issn	1549-9618
dc.identifier.uri	http://hdl.handle.net/10651/57552
dc.description.sponsorship	A.O.R. thanks the Spanish government for a Ramón y Cajal fellowship (RyC-2016-20301) and for financial support (Projects PGC2018-097520-A-100 and RED2018-102612-T) and the MALTA Consolider supercomputing centre and Compute Canada for computational resources. G.A.D. thanks the National Science and Engineering Research Council, the Canadian Foundation for Innovation, and the British Columbia Knowledge Development Fund for financial support.
dc.format.extent	p. 4176-4191
dc.language.iso	eng
dc.relation.ispartof	Journal of Chemical Theory and Computation
dc.rights	© 2020 American Chemical Society
dc.rights	CC Reconocimiento - No Comercial - Sin Obra Derivada 4.0 Internacional
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.source	Scopus
dc.source.uri	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85088486233&doi=10.1021%2facs.jctc.0c00102&partnerID=40&md5=6dc1a8ea38453e4823ebdef2dbbe1eb2
dc.title	Improved basis-set incompleteness potentials for accurate density-functional theory calculations in large systems
dc.type	journal article
dc.identifier.doi	10.1021/acs.jctc.0c00102
dc.relation.projectID	RyC-2016-20301
dc.relation.projectID	PGC2018-097520-A-100
dc.relation.projectID	RED2018-102612-T
dc.relation.publisherversion	http://dx.doi.org/10.1021/acs.jctc.0c00102
dc.rights.accessRights	open access
dc.type.hasVersion	AM

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