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dc.contributor.authorPieniazek, Piotr A.en_US
dc.contributor.authorArnstein, Stephen A.en_US
dc.contributor.authorBradforth, Stephen E.en_US
dc.contributor.authorKrylova, Anna I.en_US
dc.contributor.authorSherrill, C. Daviden_US
dc.date.accessioned2013-03-29T20:20:45Z
dc.date.available2013-03-29T20:20:45Z
dc.date.issued2007-10
dc.identifier.citationPieniazek, Piotr A. and Arnstein, Stephen A. and Bradforth, Stephen E. and Krylova, Anna I. and Sherrill, C. David, "Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers," Journal of Chemical Physics, 127, 16, (October 28 2007)en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/46592
dc.description© 2007 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.2795709en_US
dc.descriptionDOI: 10.1063/1.2795709en_US
dc.description.abstractBenchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems EOM-IP-CCSD results are presented for prototypical charge transfer species. EOM-IP-CCSD describes these doublet systems based on the closed-shell reference and thus avoids the doublet instability problem. The studied quantities are associated with the quality of the potential energy surface PES along the charge transfer coordinate and distribution of the charge between fragments. It is found that EOM-IP-CCSD is capable of describing accurately both the charge-localized and charge-delocalized systems, yielding accurate charge distributions and energies. This is in stark contrast with the methods based on the open-shell reference, which overlocalize the charge and produce a PES cusp when the fragments are indistinguishable.en_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectIonized noncovalent dimersen_US
dc.subjectCoupled-cluster theoryen_US
dc.subjectPotential energy surfacesen_US
dc.titleBenchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimersen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameUniversity of California, Los Angeles. Dept. of Chemistry and Biochemistryen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Computational Molecular Science and Technologyen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.2795709


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