Quantum Mechanical Insights into Biological Processes at the Electronic Level - Computational Modeling of Biological Systems - page 162

required to properly treat nonadiabatic dynamics were presented in detail. Many
of the described methods are implemented in commercially available packages.
Some of the methods are less standard, and not out out-the-box. It is also still
true and probably will be true for a while that quantum mechanical methods
cannot be used as a “black box.” One should approach every problem with a
good understanding of the electronic nature of the problem, and an idea of which
methods should and should not work in each particular case. One also needs to
experiment with the system, in order to discover any possible caveats, such as
strong multiconfigurational nature of the wave function, or unusual phenomena
such as long range charge transfer, or nonadiabatic character of the dynamics.
The author hopes that this chapter introduces the main concepts that would
enable the Reader to make intelligent choices when using quantum mechanical
methods.

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