Singlet-paired coupled cluster theory for open shells

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dc.citation.articleNumber244117en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber144en_US
dc.contributor.authorGomez, John A.en_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.contributor.orgSmalley Institute for Nanoscale Science and Technologyen_US
dc.date.accessioned2016-09-30T20:52:21Zen_US
dc.date.available2016-09-30T20:52:21Zen_US
dc.date.issued2016en_US
dc.description.abstractRestricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strongcorrelation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-pairedcoupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.en_US
dc.identifier.citationGomez, John A., Henderson, Thomas M. and Scuseria, Gustavo E.. "Singlet-paired coupled cluster theory for open shells." <i>The Journal of Chemical Physics,</i> 144, (2016) AIP Publishing LLC: http://dx.doi.org/10.1063/1.4954891.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4954891en_US
dc.identifier.urihttps://hdl.handle.net/1911/91621en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLCen_US
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by AIP Publishing LLC.en_US
dc.titleSinglet-paired coupled cluster theory for open shellsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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