Home Forums density functional theory Hartree-Fock versus DFT Hartree-Fock vs DFT

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    DiogoMz
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    I would use DFT, mainly because DFT can be utilized with big systems, such as the molecule described in the picture, without compromising in accuracy. For practical reasons, DFT can provide relatively accurate results with less computational costs when compared with post-HF methods.

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