TDDFT diagnostic testing and functional assessment for triazene chromophores
Michael J. G. Peach, C. Ruth Le Sueur, Kenneth Ruud, Maxime Guillaume, David J. Tozer, Phys. Chem. Chem. Phys., 11, 4465–4470, 2009.
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This paper includes the first practical application of the Lambda diagnostic, where we apply the diagnostic to the excitations in a theoretically challenging triazene chromophore. The usefulness of the diagnostic is clearly illustrated, as is the excellent performance of the CAM-B3LYP functional, whose accuracy approaches that of wavefunction-based data for this molecule.
Further information, including details of subsequent work in this area, can be found on the TDDFT diagnostic research page. For the abstract, and access to the full text, see below.
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