Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

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dc.citation.articleNumber244106
dc.citation.issueNumber24en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber143en_US
dc.contributor.authorGarza, Alejandro J.en_US
dc.contributor.authorAlencar, Ana G. Sousaen_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-05-09T20:16:06Z
dc.date.available2017-05-09T20:16:06Z
dc.date.issued2016en_US
dc.description.abstractSinglet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Combinations of CCD0 with density functionals that recover specifically the dynamic correlation missing in the former have also been developed recently. Here, we assess the accuracy of CCD0 and CCD0+DFT (and variants of these using Brueckner orbitals) as compared to well-established quantum chemical methods for describing ground-state properties of singlet actinide molecules. The f0 actinyl series (UO2+2, NpO3+2, PuO4+2), the isoelectronic NUN, and thorium (ThO, ThO2+) and nobelium (NoO, NoO2) oxides are studied.en_US
dc.identifier.citationGarza, Alejandro J., Alencar, Ana G. Sousa and Scuseria, Gustavo E.. "Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals." <i>The Journal of Chemical Physics,</i> 143, no. 24 (2016) AIP Publishing LLC: http://dx.doi.org/10.1063/1.4938088.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4938088en_US
dc.identifier.urihttps://hdl.handle.net/1911/94208
dc.language.isoengen_US
dc.publisherAIP Publishing LLC
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleActinide chemistry using singlet-paired coupled cluster and its combinations with density functionalsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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