Home › Forums › density functional theory › Hartree-Fock versus DFT › best method This topic has 0 replies, 1 voice, and was last updated 2 years, 2 months ago by WoutStoffels. Viewing 1 post (of 1 total) Author Posts September 27, 2022 at 5:38 pm #6600 WoutStoffelsParticipant In this extremely large molecule, correlation effects will be highly relevant and post-Hartree Fock methods would also be computationally prohibitively expensive. therefore DFT would be a better choice. Author Posts Viewing 1 post (of 1 total) You must be logged in to reply to this topic. Log In Username: Password: Keep me signed in Log In
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