Title
Theoretical Spectroscopy Of Carbocyanine Dyes Made Accurate By Frozen Density Correction To Excitation Energies Obtained By Td-Dft
Keywords
Absorption wavelength; Conjugated dyes; Delta-SCF; Time-dependent density functional theory
Abstract
We present long-awaited answer to the puzzling question of why the TD-DFT fails to predict the excitation energies in polymethine dyes accurately. The density functional theory methods were suspected to be inaccurate due to self interaction error inherent in exchange-correlation potentials. Here we decisively show that it is the linear response approximation that is responsible for these inaccuracies. Next, we use frozen density to evaluate the excitation energy beyond the linear response and increase the accuracy of the predictions. This recipe uniformly improves the accuracy of the first absorption maxima prediction in cyanine homologous series to within 25 nm. © 2010 Wiley Periodicals, Inc.
Publication Date
12-1-2010
Publication Title
International Journal of Quantum Chemistry
Volume
110
Issue
15
Number of Pages
3095-3100
Document Type
Article; Proceedings Paper
Personal Identifier
scopus
DOI Link
https://doi.org/10.1002/qua.22923
Copyright Status
Unknown
Socpus ID
77958097230 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/77958097230
STARS Citation
Masunov, Artëm E., "Theoretical Spectroscopy Of Carbocyanine Dyes Made Accurate By Frozen Density Correction To Excitation Energies Obtained By Td-Dft" (2010). Scopus Export 2010-2014. 486.
https://stars.library.ucf.edu/scopus2010/486