Home › Forums › density functional theory › Hartree-Fock versus DFT › HF or DFT This topic has 0 replies, 1 voice, and was last updated 2 years, 2 months ago by Ian Lateur. Viewing 1 post (of 1 total) Author Posts October 11, 2022 at 8:04 am #7110 Ian LateurParticipant This seems to me like a really big system, where correlation would be important and post-HF would be quite slow. In this case I would go with DFT, even if it is ‘only one molecule’. Or is it still small compared to an infinite lattice? 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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