Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals
Date
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Singlet-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.
Description
Advisor
Degree
Type
Keywords
Citation
Garza, Alejandro J., Alencar, Ana G. Sousa and Scuseria, Gustavo E.. "Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals." The Journal of Chemical Physics, 143, no. 24 (2016) AIP Publishing LLC: http://dx.doi.org/10.1063/1.4938088.