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dc.contributor.authorSears, John S.en_US
dc.contributor.authorKoerzdoerfer, Thomasen_US
dc.contributor.authorZhang, Cai-Rongen_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.date.accessioned2012-11-15T17:27:34Z
dc.date.available2012-11-15T17:27:34Z
dc.date.issued2011-10
dc.identifier.citationSears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong and Bredas, Jean-Luc, "Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals," Journal of Chemical Physics, 135, 15, (October 21 2011).en_US
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/1853/45412
dc.description© 2011 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.3656734en_US
dc.descriptionDOI: 10.1063/1.3656734en_US
dc.description.abstractLong-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.en_US
dc.language.isoen_USen_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectDensity functional theoryen_US
dc.subjectExchange interactions (electron)en_US
dc.subjectGround statesen_US
dc.subjectHF calculationsen_US
dc.subjectTriplet stateen_US
dc.titleCommunication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionalsen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistry
dc.publisher.originalAmerican Institute of Physics
dc.identifier.doi10.1063/1.3656734en_US


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