期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 12, 页码 5782-5790出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00679
关键词
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资金
- European Research Council (ERC) [EnLight-277755]
- ERC
- Region des Pays de la Loire [Marches - 278845]
We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.
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