Modern Electronic Structure Theory

At this point, we have more or less exhausted the list of electronic structure problems we can solve by hand. If we were limited to solving problems manually, there would be a lot of chemistry we wouldn’t be able to explain! Fortunately, the advent of fast personal computers allows chemists to routinely use more accurate models of molecular electronic structure. These types of calculations typically play a significant role in interpreting experimental results: calculations can be used to assign spectra, evaluate reaction mechanisms and predict structures of molecules. In this way computation is complementary to experiment: when the two agree we have confidence that our interpretation is correct.