Great, thanks so much David!
Cheers
Enrico
Il giorno gio 6 ott 2022 alle ore 18:41 David A Case
<david.case.rutgers.edu> ha scritto:
>
> On Thu, Oct 06, 2022, Enrico Martinez via AMBER wrote:
>
> >Could you tell me in what cases should I additionally add the option
> >for multiplicity for the Antechamber ?
>
> Short answer: never.
>
> GAFF is calibrated for closed-shell molecules. I could imagine a very
> experienced person trying out calculations on radicals. But then you would
> be charge of deciding how much to believe the results.
>
> ....dac
>
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Received on Fri Oct 07 2022 - 02:30:03 PDT
