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

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 $f^0$ actinyl series (UO${}_2^{2+}$, NpO${}_2^{2+}$, PuO${}_2^{2+}$), the isoelectronic NUN, and Thorium (ThO, ThO${}^{2+}$) and Nobelium (NoO, NoO${}_2$) oxides are studied.

8 pages

References in corpus (2)

• Can single-reference coupled cluster theory describe static correlation?
• Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

Cited by in corpus (9)

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• A configuration interaction correction on top of pair coupled cluster doubles
• Static Embedding with Pair Coupled Cluster Doubles Based Methods
• New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides
• Benchmarking ionization potentials from the simple pCCD model
• Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
• Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods