A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

In summary it may be stated that DFT indeed is a very useful tool in bioinorganic chemistry. However, as alluded to before it is not without problems and there is no reason to believe everything that a given DFT program predicts. Thus, a careful comparison of calculated and measured observables may greatly increase the trust one can have in the results of computations and add to their credibility. It appears that the accuracy of DFT is uniformly good for geometries and vibrational frequencies and probably good for total energies. A number of spectroscopic properties of interest to the bioinorganic community can be predicted with reasonable to good accuracy with DFT and can be enormously helpful in the analysis of experimental data even if the numbers fall short of true quantitative accuracy. A critical comparison is, however, always warranted, in particular when it comes to optical spectroscopy. © SBIC 2006.