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

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. Finally, the f 0 actinyl series (UO$$2+\atop{2}$$, NpO$$3+\atop{2}$$, PuO$$4+\atop{2}$$), the isoelectronic NUN, and thorium (ThO, ThO 2+) and nobelium (NoO, NoO 2) oxides are studied.
Authors:
 [1] ;  [1] ;  [2]
  1. Rice Univ., Houston, TX (United States). Dept. of Chemistry
  2. Rice Univ., Houston, TX (United States). Dept. of Chemistry and Dept. of Physics and Astronomy
Publication Date:
Grant/Contract Number:
FG02-04ER15523
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Rice Univ., Houston, TX (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1468791
Alternate Identifier(s):
OSTI ID: 1234093

Garza, Alejandro J., Sousa Alencar, Ana G., and Scuseria, Gustavo E.. Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals. United States: N. p., Web. doi:10.1063/1.4938088.
Garza, Alejandro J., Sousa Alencar, Ana G., & Scuseria, Gustavo E.. Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals. United States. doi:10.1063/1.4938088.
Garza, Alejandro J., Sousa Alencar, Ana G., and Scuseria, Gustavo E.. 2015. "Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals". United States. doi:10.1063/1.4938088. https://www.osti.gov/servlets/purl/1468791.
@article{osti_1468791,
title = {Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals},
author = {Garza, Alejandro J. and Sousa Alencar, Ana G. and Scuseria, Gustavo E.},
abstractNote = {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. Finally, the f0 actinyl series (UO$2+\atop{2}$, NpO$3+\atop{2}$, PuO$4+\atop{2}$), the isoelectronic NUN, and thorium (ThO, ThO2+) and nobelium (NoO, NoO2) oxides are studied.},
doi = {10.1063/1.4938088},
journal = {Journal of Chemical Physics},
number = 24,
volume = 143,
place = {United States},
year = {2015},
month = {12}
}