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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4938088· OSTI ID:1468791
 [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
+ Show Author Affiliations

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.

Research Organization:
Rice Univ., Houston, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
FG02-04ER15523
OSTI ID:
1468791
Alternate ID(s):
OSTI ID: 1234093
Journal Information:
Journal of Chemical Physics, Vol. 143, Issue 24; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

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Cited By (5)

Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory journal October 2016
Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations journal April 2019
Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory journal October 2019
Assessing combinations of singlet-paired coupled cluster and density functional theory for treating electron correlation in closed and open shells journal May 2019
New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides text January 2019

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