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Hartree–Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical calculations on Hartree–Fock level or with hybrid density functional theory can be excessively time consuming. We compare three currently available techniques to reduce the computational demands of such calculations in terms of timing and accuracy.

生成讲解博客的中文版本

生成AI智能校验的中文版本