Title:
Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
Author(s)
Sears, John S.
Koerzdoerfer, Thomas
Zhang, Cai-Rong
Brédas, Jean-Luc
Koerzdoerfer, Thomas
Zhang, Cai-Rong
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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Date Issued
2011-10
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Text
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Article