I just ran across a nice summary article by Peter Schreiner1 detailing the recent spate of articles describing problems with many DFT methods, especially the ubiquitous B3LYP functional. This article covers essentially the same ground as my previous post Problems with DFT.


(1) Schreiner, P. R., “Relative Energy Computations with Approximate Density Functional Theory – A Caveat!,” Angew. Chem. Int. Ed., 2007, 46, 4217-4219, DOI: 10.1002/anie.200700386.