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    Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length

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    COPE_134.pdf (506.6Kb)
    Date
    2011-11
    Author
    Koerzdoerfer, Thomas
    Sears, John S.
    Sutton, Christopher
    Brédas, Jean-Luc
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    Abstract
    Long-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.
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    http://hdl.handle.net/1853/45435
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