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I think you will find we can only predict the spectra of a single proton and single electron perfectly accurately. That is for a single Hydrogen atom in a vacuum. After this it gets a bit more complicated. We hit what is called the three or N body problem.
We used to use supercomputers to calculate the interactions of protein enzymes with their targets or drug mimics. Quantum effects have to be taken into consideration as well as the fields resulting from the aqueous environment with all ion species that are present.
Last I heard it took two months to simulate a few nanoseconds and that was by using semi valid approximations.
We used to wryly say that only the actual molecules can do the quantum calculations.
Reality is far more complex than we can even imagine!
Bert
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