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Calculations on periodic molecules/unit cells

Thomas H.

Dear all,

I was wondering, weather Firefly is able to optimize geometries and calculate frequencies of periodic systems defined by unit cells and translations vectors (e.g. polymer chains, 2D/3D crystals)?

The last question was answered with “no” in May 2009:

And a more current question to a similar topic is still open:

Are such calculations possibly by now? I heard about first tests with the coming Firefly 8. Is it maybe implemented there? It would be really great (because I think this functionality is implemented in the current Gaussian version).

Thanks and best regards,


PS: Thanks for this great and active forum and the opportunity to use Firefly!

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