Hartree-Fock versus DFT

[Iulia ZAI]

The sheer electron density present in such a large and complex molecule would mean that electron correlation would need to be carefully considered in order for us to accurately predict the molecule’s properties. Since the basic Hartree-Fock approximation does not feature electron correlation at all, and post Hartree-Fock methods would be incredibly computationally intense in the case of such a large system as this, I would instead consider applying DFT in this scenario in order to obtain a reasonable result at a fraction of the time and computational cost implied by post Hartree-Fock.

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