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

John S. Sears*, Thomas Koerzdoerfer, Cai Rong Zhang, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

92 Scopus citations

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.

Original languageEnglish (US)
Article number151103
JournalJournal of Chemical Physics
Volume135
Issue number15
DOIs
StatePublished - Oct 21 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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