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    Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

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    Author
    Garza, Alejandro J.
    Jiménez-Hoyos, Carlos A.
    Scuseria, Gustavo E.
    Date
    2014
    Citation
    Garza, Alejandro J., Jiménez-Hoyos, Carlos A. and Scuseria, Gustavo E.. "Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories." The Journal of Chemical Physics, 140, no. 24 (2014) http://dx.doi.org/10.1063/1.4883491.
    Published Version
    http://dx.doi.org/10.1063/1.4883491
    Abstract
    Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+fcDFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+fcDFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+fcDFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+fcDFT scheme are discussed in light of these results.
    Type
    Journal article
    Citable link to this page
    http://hdl.handle.net/1911/94224
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    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