| Literature DB >> 26596742 |
Denis Jacquemin1, Yan Zhao2, Rosendo Valero3, Carlo Adamo4, Ilaria Ciofini4, Donald G Truhlar5.
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.Entities:
Year: 2012 PMID: 26596742 DOI: 10.1021/ct200721d
Source DB: PubMed Journal: J Chem Theory Comput ISSN: 1549-9618 Impact factor: 6.006