- This topic has 0 replies, 1 voice, and was last updated 2 months, 1 week ago by
.
Viewing 1 post (of 1 total)
-
Posts
-
In this molecule, I think electron correlations are important, which are absent in HF and somewhat taken into account in DFT. I have no idea how much the exchange energy is in large molecules, so it depends on the importance of this quantity. But since this is a course in DFT, I think DFT is the better option.
Viewing 1 post (of 1 total)
- You must be logged in to reply to this topic.