Verdict: Time-dependent density functional theory "not guilty" of large errors for cyanines

Denis Jacquemin, Yan Zhao, Rosendo Valero, Carlo Adamo, Ilaria Ciofini, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

99 Scopus citations

Abstract

We assess the accuracy of eight Minnesota density functionals (M05 through M08-SO) and two others (PBE and PBE0) for the prediction of electronic excitation energies of a family of four cyanine dyes. We find that time-dependent density functional theory (TDDFT) with the five most recent of these functionals (from M06-HF through M08-SO) is able to predict excitation energies for cyanine dyes within 0.10-0.36 eV accuracy with respect to the most accurate available Quantum Monte Carlo calculations, providing a comparable accuracy to the latest generation of CASPT2 calculations, which have errors of 0.16-0.34 eV. Therefore previous conclusions that TDDFT cannot treat cyanine dyes reasonably accurately must be revised.

Original languageEnglish (US)
Pages (from-to)1255-1259
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume8
Issue number4
DOIs
StatePublished - Apr 10 2012

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