AI Article Synopsis
- The study uses time-dependent density functional theory (TD-DFT) to analyze n-->pi* transitions in nitroso and thiocarbonyl dyes.
- The results indicate that different hybrid functionals yield similar accuracy, with increasing exact exchange not significantly affecting the TD-DFT predictions.
- A linear regression analysis shows that range-separated hybrid functionals outperform global hybrids in terms of accuracy.
Article Abstract
The first n-->pi* transitions of 18 nitroso and 16 thiocarbonyl dyes have been computed by time-dependent density functional theory (TD-DFT) using pure as well as global and range-separated hybrid functionals. It turns out that the accuracy of all hybrids is relatively similar, i.e., the inclusion of a growing fraction of exact exchange does neither worsen nor improve significantly the raw TD-DFT estimations. However, after a simple linear regression, it appears that the range-separated hybrids provide a better accuracy than global hybrids.
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| http://dx.doi.org/10.1063/1.2770700 | DOI Listing |
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