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dc.contributor.authorKoerzdoerfer, Thomasen_US
dc.contributor.authorSears, John S.en_US
dc.contributor.authorSutton, Christopheren_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.date.accessioned2012-11-19T19:48:48Z
dc.date.available2012-11-19T19:48:48Z
dc.date.issued2011-11
dc.identifier.citationKoerzdoerfer, Thomas; Sears, John S.; Sutton, Christopher; and Bredas, Jean-Luc, "Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length," Journal of Chemical Physics, 135, 20, (November 28 2011).en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/45435
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/10.1063/1.3663856en_US
dc.descriptionDOI: 10.1063/1.3663856en_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.subjectEigenvalues and eigenfunctionsen_US
dc.subjectIonisation potentialen_US
dc.subjectOrganic compoundsen_US
dc.subjectSCF calculationsen_US
dc.titleLong-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation lengthen_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 Physicsen_US
dc.identifier.doi10.1063/1.3663856en_US


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