Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities

The influence of the composition of the functional used for density functional theory computations on one structural parameter (a dihedral angle) and a spectroscopic parameter (absorption wavelength) is assessed in this study on the basis of two molecules (flavonols). In this kind of molecules, thes...

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Veröffentlicht in:	Journal of computational chemistry 2024-09, Vol.45 (24), p.2071-2079
Hauptverfasser:	Moncomble, Aurélien, Cornard, Jean‐Paul
Format:	Artikel
Sprache:	eng
Schlagworte:	absorption wavelength Chemical Sciences Composition effects Correlation Density functional theory DFT Dihedral angle exchange‐correlation functional Flavonols Parameters structural analysis TD‐DFT
Online-Zugang:	Volltext
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