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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

Hey alex,
thanks for the suggestion!
To be quite honest the only reason so far is laziness, I've started using DFT last year and have been applying it almost exclusively to semiconductor surfaces, and only this week have started a new project. Do you have any suggestions as to which code to switch to for someone used to VASP?
Cheers

Hello Max,

well, good point. I've lost overview long time ago, but there are multi-purpose codes, which can literally do anything you want like, e.g., the Gaussian code, or more specialized stuff like TURBOMOLE for doing things insanely fast and many, many(!) more. I think, it's worth the effort to ask around in the MO community for suggestions for YOUR questions to become answered by the computations. And maybe also a bit beyond. I also liked doing high-level ab-initio for benchmarking DFT calcuations from time to time, so if you want to stick to one code only, the possible choices become probably few.

Good luck

alex

Thanks alex! I'll start looking around, can't hurt to add another tool to my belt ^^