HF or DFT

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  • June 15, 2026 at 3:05 pm #14656
    yluo
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    DFT would likely be the better choice for this molecule. It is ostensibly very complex in nature, and HF methods would thus likely be prohibitively computationally expensive to run at reasonably accurate levels. As mentioned in the lecture, DFT is better at handling these large systems, just with the tradeoff of an unknowable error component.

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