Hartree-Fock versus DFT

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

Viewing 1 post (of 1 total)
  • Author
    Posts
  • #15298
    DanielGarciaOrtega
    Participant

    i would choose DFT because it accounts for both exchange and electron correlation effects, whereas Hartree-Fock neglects electron correlation. For such a large molecule, i think computational efficiency is important, and DFT generally offers a good balance between accuracy and computational cost.

Viewing 1 post (of 1 total)
  • You must be logged in to reply to this topic.
Scroll to Top