Garza, Alejandro J.Alencar, Ana G. SousaScuseria, Gustavo E.2017-05-092017-05-092016Garza, 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.https://hdl.handle.net/1911/94208Singlet-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.engArticle 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.Journal articlehttp://dx.doi.org/10.1063/1.4938088