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Title: Tensor-structured coupled cluster theory

ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Department of Chemistry, Rice University, Houston, Texas 77251-1892, USA
  2. Department of Chemistry, Rice University, Houston, Texas 77251-1892, USA, Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 18; Related Information: CHORUS Timestamp: 2018-02-14 14:51:52; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., and Scuseria, Gustavo E.. Tensor-structured coupled cluster theory. United States: N. p., 2017. Web. doi:10.1063/1.4996988.
Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., & Scuseria, Gustavo E.. Tensor-structured coupled cluster theory. United States. doi:10.1063/1.4996988.
Schutski, Roman, Zhao, Jinmo, Henderson, Thomas M., and Scuseria, Gustavo E.. 2017. "Tensor-structured coupled cluster theory". United States. doi:10.1063/1.4996988.
title = {Tensor-structured coupled cluster theory},
author = {Schutski, Roman and Zhao, Jinmo and Henderson, Thomas M. and Scuseria, Gustavo E.},
abstractNote = {},
doi = {10.1063/1.4996988},
journal = {Journal of Chemical Physics},
number = 18,
volume = 147,
place = {United States},
year = 2017,
month =

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 14, 2018
Publisher's Accepted Manuscript

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  • We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less
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