choice of basis set for amino acid
Gets Around
5:53:42 AM PST - Mon, Nov 3rd 2014
Hi.
I am trying to calculate the potential energy of different interacting amino acid atoms using DFT.
but as a beginner I have no idea with what kind of basis set I should start with.
So, a short note will be helpful on how to pick up basis sets for DFT energy calculations.

thank you.


Forum >> NWChem's corner >> General Topics