Moderators: Global Moderator, Moderator
Hey ^^
I'm going to start doing a solid amount of calculations with isolated organic molecules (p.e. dopamine), with the goal of computing the energies of various reaction paths (oxidation, etc.). However, I can't seem to find any recent literature on recommendations when it comes to functionals for such systems.
Do you have any suggestions or do you know of any papers I might have missed?
Cheers
Max
Hi Max,
if it comes to that stuff, I'd suggest to dig deeper. Like 20 years back or so. There have been many systematic studies of hybrid functionals and their performance for this and that property.
Out of curiosity: why do you use VASP for that kind of investigations and not an atomic orbital based code? They are much (!!!) more efficient for molecules...
Cheers,
alex