On Wed, Mar 08, 2017, Stellamaris Sotomayor Burneo wrote:
>
> I have a question the Amber software. It is not working for my
> open-shell molecules. How can I fix it? Is there something I could
> do? Any suggestion?
The "internal" (NDO and DFTB) codes are only written for closed shell
molecules. There is nothing simple that can be done about.
I believe that most of the "external" linkages support open shells.
....hope this helps....dac
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Received on Wed Mar 08 2017 - 19:00:03 PST
