TD-DFT benchmarks: A review

Abstract

International audienceTime-Dependent Density Functional Theory (TD-DFT) has become the most widely-used theoretical approach to simulate the optical properties of both organic and inorganic molecules. In this contribution, we review TD-DFT benchmarks that have been performed during the last decade. The aim is often to pinpoint the most accurate or adequate exchange-correlation functional(s). We present both the different strategies used to assess the functionals and the main results obtained in terms of accuracy. In particular, we discuss both vertical and adiabatic benchmarks and comparisons with both experimental and theoretical reference transition energies. More specific benchmarks (oscillator strengths, excited-state geometries, dipole moments, vibronic shapes, etc.) are summarized as well. (c) 2013 Wiley Periodicals, Inc

Trends in molecular design strategies for ambient stable n-channel organic field effect transistors

“…[112][113][114][115][116][117][118] There is not much difference between the predictions with different correlation functionals as the most important parameter for determining the properties of conjugated systems is the amount of Hartree-Fock (HF) exchange. Increasing the amount of HF-exchange decreases defect sizes, increases spincontamination, 119 122 and the direct coupling method.…”

High-resolution, vacuum-ultraviolet absorption spectrum of boron trifluoride

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“…Given the approximately 1 eV uncertainty of the calculations, the need to shift the calculated energies is reasonable. 22 However, no global shift in transition energies is adequate to match the calculated and observed features. Nonetheless, it is important to note that there is good theoretical reason to expect absorption features in the spectrum of BF 3 in this wavelength region as a result of adiabatic transitions.…”

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