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

作者：Garza Alejandro J; Alencar Ana G Sousa; Scuseria Gustavo E

来源：Journal of Chemical Physics, 2015, 143(24): 244106.

DOI：10.1063/1.4938088

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 (UO22+, NpO23+, PuO24+), the isoelectronic NUN, and thorium (ThO, ThO2+) and nobelium (NoO, NoO2) oxides are studied.

• 出版日期2015-12-28