Long-range corrected functionals

It is also worth noting that B3LYP and related functionals provide very poor reaction energetics for the aldol and Mannich reactions. The more modem functionals, such as M06-2x and the long-range-corrected functionals CAM-B3LYP and LC-(oPBE, perform much better, with mean errors of less than 2 kcalmol" ... 

To confirm the reasonableness of the quantitative orbital energies of long-range corrected functionals, it is meaningful to examine the achievement of the energy linearity theorem, which is a necessary condition for providing correct... 

Why does the Kohn-Sham method accurately reproduce orbital energies only with the use of long-range corrected functionals The cause is clarified by looking into the dependence of orbital energies on the occupation number. It is established that Kohn-Sham orbital energies have the dependence on the occupation number (Tsuneda et al. 2010),... 

Since the LMCT electronic transitions are dominant in the electronic spectra, long-range corrected functionals have been employed in combination with the aforementioned optimized structures, CAM-B3LYP proving as... 

Also long-range corrected functionals are not able, however, to accurately treat other classes of compounds such as cyanines, especially when the length of the ethylenic bridge connecting the two NH2 /NH2 moieties increases. This failure is likely due to the intrinsic multideterminantal character of the electronic transitions in such molecules [58, 77]. 

Long-range corrected functionals, for example, CAM-B3LYP, (oB97X. These were developed for electron excitation processes where energies are often better. The structural performance of these functionals is similar to or better than hybrid functionals. 

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