Methodological Survey of Simplified TD-DFT Methods
for Fast and Accurate Interpretation of UV–Vis–NIR Spectra
of Phthalocyanines

G. Martynov, Alexander; Mack, John; K. May, Aviwe; Nyokong, Tebello; G. Gorbunova, Yulia; Yu Tsivadze, Aslan

doi:10.1021/acsomega.8b03500

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Methodological Survey of Simplified TD-DFT Methods for Fast and Accurate Interpretation of UV–Vis–NIR Spectra of Phthalocyanines

Shared by NobleBlocks on Apr 22, 2019 • 12:00 AM UTC

Authors:

Alexander G. Martynov

John Mack

Aviwe K. May

Abstract

Abstract A methodological survey of density functional theory (DFT) methods for the prediction of UV–visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported. Four methods, namely, full time-dependent (TD)-DFT and its Tamm–Dancoff approximation (TDA), together with their simplified m...

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