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

[Image: see text] 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 sim...

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Bibliographic Details
Published in:ACS Omega
Main Authors: Martynov, Alexander G., Mack, John, May, Aviwe K., Nyokong, Tebello, Gorbunova, Yulia G., Tsivadze, Aslan Yu
Format: Artigo
Language:Inglês
Published: American Chemical Society 2019
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6648833/
https://ncbi.nlm.nih.gov/pubmed/31459828
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.8b03500
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