DFT based reactivity descriptors and their application to the study of organotin compounds

摘要

It is an understatement that Density Functional theory (DFT) played an important role in the development of quantum chemistry in the past decade: it would be more correct to state that DFT revolutionarized quantum chemistry, offering a computational technique partly including electron correlation at a much better quality/cost ratio than the conventional post Hartree Fock (Moller Plesset, CI, Coupled Cluster...) wave function methods [1][2].