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The prefered method to use depends on if the exchange or the correlation have a more significant part in the result. post-Hartree-Fock will allow the exchange to be known exact, but will give only an aproximation of the correlation, that is likely not great. DFT will aproximate both values with the exchange-correlation-functional. This aproximate solutoin likely gives a better result, but is more difficult to improve when computational stregth increases. Because of the high complexity of the molecule, DFT will be the required technique for solving this system.
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