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    Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory

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    Author
    Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.
    Date
    2016
    Abstract
    It is well known that single-reference coupled cluster theory truncated to low orders of excitations gives the right answer for the right reason when systems are dominated by dynamical or weak correlation. Static or strong correlation is more problematic, causing often catastrophic breakdown of restricted coupled cluster. This failure can be remedied, e.g., by allowing symmetry breaking in the reference or taking a multi-reference approach, but poses an interesting theoretical problem, especially since many groups have found that simplifying the T2 operator or the doubles amplitude equations gives better results. In singlet-paired coupled cluster, eliminating the triplet-pairing channel recovers reasonable qualitative behavior for strong correlation at the cost of a decreased description of dynamical correlation in weakly correlated situations. This behavior seems to hold for both closed- and open-shell systems. In this work, we explore the coupling of the singlet- and triplet-pairing channels of T2 and attempt to recouple them in order to recover dynamical correlation without reintroducing catastrophic failure due to strong correlation. In the weakly correlated regime, these pairing channels are only weakly coupled, and a simple recoupling gives good results. However, as strong correlation dominates, the coupling strength between the singlet- and triplet-pairing channels increases, making it difficult to perturbatively recouple the singlet- and triplet-pairing channels in this regime.
    Citation
    Gomez, John A., Henderson, Thomas M. and Scuseria, Gustavo E.. "Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory." The Journal of Chemical Physics, 145, no. 13 (2016) AIP Publishing LLC.: http://dx.doi.org/10.1063/1.4963870.
    Published Version
    http://dx.doi.org/10.1063/1.4963870
    Type
    Journal article
    Publisher
    AIP Publishing LLC.
    Citable link to this page
    https://hdl.handle.net/1911/94782
    Rights
    Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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    • Chemistry Publications [635]
    • Faculty Publications [4976]
    • Physics and Astronomy Publications [1769]

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    Home | FAQ | Contact Us | Privacy Notice | Accessibility Statement
    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892
    Site Map