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, А.

doi:10.1021/acsomega.8b03500

Public

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

Published in ACS Omega • Apr 22, 2019

Authors:

Alexander G. Martynov

John Mack

Aviwe K. May

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 modificati...

Subject

Density functional theory

Context (archaeology)

Spectral line

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