Probing the performances of HISS functionals for the description of excited states of molecular systems
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The performances of two range-separated functionals (HISS-A and HISS-B), recently developed by Savin and collaborators, and including a fraction of HF exchange for an intermediate range of interelectronic distance, have been tested for the prediction of vertical excited state energies over three benchmark sets of molecules mainly probing valence and intramolecular charge-transfer transitions in small- to medium-size organic compounds. The results obtained show that HISS-B outperforms HISS-A providing results that are, for singlet-to-singlet excitations, at least in line with those of more traditional long-range-separated hybrids such as LC-PBE or CAM-B3LYP possessing the correct asymptotic behavior and, in the case of larger compounds, close to those provided by global hybrids.
KeywordsDFT TD-DFT Intermediate range-separated hybrids Excited states
The authors are indebted to the COST program CODECS and its members for support and many helpful discussions, respectively. D. J. acknowledges both the European Research Council (ERC) and the Région des Pays de la Loire for financial support in the framework of a Starting Grand (Marches—278845) and recrutement sur poste stratégique, respectively.