Overall, of the several combinations of functionals and parameters, the TD-PBE0-1/3 is found to offer the best performance with respect to others and its validity compared to SAC–CI has also been verified by computing low-lying excited states of a few molecules. From the viewpoint of ...
Inexpensive and Accurate Predictions of Optical Excitations in Transition-metal Complexes: The TDDFT/ PBE0 Route. Theor. Chem. Acc. 2000, 105, 169-172.Adamo C,Barone V.Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route. Theo Chem Acc ...
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