The other thing is that a lot of the results depend entirely on what you put into them. Sounds lovely and obvious, but really isn't. Which basis set would you u

The other thing is that a lot of the results depend entirely on what you put into them. Sounds lovely and obvious, but really isn't. Which basis set would you use for simulating your molecular object of interest? There are hundreds to choose from, all developed for different purposes and under different assumptions (eg "frozen core", Born Oppenheimer, Slater orbitals, etc). It's very much not trivial to know what you need, because what the system does answers that question, and in order to find out what the system does you need to solve it -- for which you need a basis set! It's hard enough to get out the hyperfine interaction to the right order of magnitude of a simple metal complex, let alone something like superconductivity, which fundamentally is a many, many body problem...