期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 110, 期 15, 页码 3095-3100出版社
WILEY
DOI: 10.1002/qua.22923
关键词
time-dependent density functional theory; conjugated dyes; absorption wavelength; delta-SCF
类别
资金
- National Science Foundation [CHE-0832622]
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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 3095-3100, 2010
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