“Hartree-Fock versus DFT”

[R.V.SHIVAKUMAR]

For a macro-molecule like the one shown, I would use DFT….of course, there is always the trouble with the exact correlational functional.

In case, I have access to the latest exa-flop HPC, i.e., Frontier, I might have a go at HF methods but since the scaling is of the order of N^n, it would be a bad idea.

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