2015/10/20 by Alejandro J. Garza, Ana G. Sousa Alencar, Gustavo E. Scuseria · 31 citations
Chemistry · Materials Science · Physics and Astronomy · #Actinide #Advanced Chemical Physics Studies #Atomic orbital #Atomic physics #Chemistry #Cluster (spacecraft) #Computational chemistry #Computer science #Coupled cluster #Density functional theory #Electron #Ground state #Inorganic chemistry #Molecule #Nuclear Materials and Properties #Nuclear physics #Organic chemistry #Physics #Quantum chemical #Quantum chemistry #Quantum mechanics #Radioactive element chemistry and processing #Singlet state #Thorium #Uranium #physics.chem-ph
paper · pdf · doi:10.1063/1.4938088
published in The Journal of Chemical Physics 143(24), 244106 (American Institute of Physics) · 8 pages
arxiv created 2015/10/20 · openalex publication_date 2015/12/22 · arxiv updated 2016/01/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 (UO2(2+), NpO2(3+), PuO2(4+)), the isoelectronic NUN, and thorium (ThO, ThO(2+)) and nobelium (NoO, NoO2) oxides are studied.