Range-separated global hybrid

Finally, we consider the range-separated global hybrids. In this case, there are two parameters to be optimized, ao and co. The results we have obtained by the hybrid based on the PBE-TCA functional are shown in Figs. 1.7, 1.8, and 1.9. In... 

Fig. 1.7 MAEs in the atomization energies of the G2 dataset (in kcal/mol) of the range-separated global hybrids based on the PBE-TCA functional. The results for various ao values are given in function of the range-separation parameter Full line, ao = 0.0. Long-dashed hne ao = 0.2. Dashed-dotted line, ao = 0.25.

We conclude this section by mentioning that the same kind of analysis has been performed also for the range-separated global hybrids based on the S-RC, PBE-RevTCA, and ModPBE-RevTCA functionals. In such cases, however, no improvement with respect to the corresponding global hybrids has been found. 

Mn(H20)6] , but we omitted anisotropic values because the anisotropic values are not observed with the EPR experiment for solutions [53]. For these complexes, the dependence of all H °values on XC functionals is similar all DFT and hybrid DFT underestimate values, while HF overestimates the 1 ° value. As for global hybrid DFT such as B3LYP and TPSSh, the results we obtained are similar to those showed in previous studies [21, 22], Even if we employed any range-separated... 

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