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dc.contributor.authorGarza, Alejandro J.
Jiménez-Hoyos, Carlos A.
Scuseria, Gustavo E.
dc.date.accessioned 2017-05-12T15:04:31Z
dc.date.available 2017-05-12T15:04:31Z
dc.date.issued 2014
dc.identifier.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) AIP Publishing LLC: http://dx.doi.org/10.1063/1.4883491.
dc.identifier.urihttps://hdl.handle.net/1911/94224
dc.description.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.
dc.language.iso eng
dc.publisher AIP Publishing LLC
dc.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.
dc.title Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 140
dc.citation.issueNumber 24
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1063/1.4883491
dc.identifier.pmid 24985613
dc.type.publication publisher version
dc.citation.articleNumber 244102


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