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Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
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/content/aip/journal/jcp/135/15/10.1063/1.3656734
2011-10-21
2014-07-24

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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Scitation: Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/15/10.1063/1.3656734
10.1063/1.3656734
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