Peer instruction questions for DFT
13
What are advantages of DFT over HF?
-
Upload
molmodbasics -
Category
Documents
-
view
5.191 -
download
2
description
Transcript of Peer instruction questions for DFT
What are advantages of DFT over HF?
What are advantages of DFT over MP2?
What are advantages of MP2 over DFT?
What is a LDA func<onal and give an example?
What is a GGA func<onal and give an example?
What is a hybrid func<onal and name an example?
What is a meta-‐GGA func<onal and name an example?
Source: hGp://vergil.chemistry.gatech.edu/notes/dJ-‐parrish-‐2010.pdf
Why don’t I get the exact energy from DFT?
Is DFT varia<onal?
Why can’t we compare DFT energies from different programs?
Source: hGp://vergil.chemistry.gatech.edu/notes/dJ-‐parrish-‐2010.pdf
How do I find the best func<onal for my project?
