Viewing 1 post (of 1 total)
  • Author
    Posts
  • #7118
    Cedric
    Participant

    The molecule is very large and complex, thus having a lot of electrons. Because of this I think correlation is the most important factor. Because HF does not take correlation into account, and including it with post-HF methods would be too computationally lengthy because of the complexity, I would choose DFT.

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