big molecule

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    warre
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    I would use DFT cause there are so many atoms + electrons in this big molecule that using post HF methods will take to long to give remotly good numerical accuracy. While with some DFT aproach I can atleast try to get an answer even if I dont know how close this is to the real solution. Maybe if I had some supercomputer I would do post HF methods but still want to see DFT so I can llook at the difference

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