Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 7, Pages 3127-3135Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct400392r
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Funding
- European Research Council (ERC) [Marches 278845]
- European Research Council (ERC)
- Region des Pays de la Loire [Marches 278845]
- GENCI-CINES/IDRIS [c2011085117, c2012085117]
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The simulations of excited state properties, that is, the 0-0 energies and vibronic shapes, of a large panel of fluorophores presenting a NBO atomic sequence have been achieved with a Tune Dependent Density Functional Theory (TD-DFT) approach. We have combined eight hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, M06-2X, CAM-B3LYP, omega B97X-D, and omega B97) to the linear-response (LR) and the state specific (SS) Polarizable Continuum Model (PCM) methods in both their equilibrium (eq) and nonequilibrium (neq) limits. We show that the combination of the SS-PCM scheme to a functional incorporating a low amount of exact exchange can yield unphysical values for molecules presenting large increase of their dipole moments upon excitation. We therefore apply a functional possessing a large exact exchange ratio to simulate the properties of NBO dyes, including large dyads.
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