Communication: orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

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...

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Published inThe Journal of chemical physics Vol. 135; no. 15; p. 151103
Main Authors Sears, John S, Koerzdoerfer, Thomas, Zhang, Cai-Rong, Brédas, Jean-Luc
Format Journal Article
LanguageEnglish
Published United States 21.10.2011
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Summary: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.
ISSN:1089-7690
DOI:10.1063/1.3656734