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Re: lattice energy

Alex Granovsky


you need the program that allows to use periodic boundary conditions.
Presently, Firefly does not support them but there is a plenty of
solid-state QC programs. You can find them easily:

Hope this helps.

Kind regards,
Alex Granovsky

On Mon Jul 21 '14 0:26am, guilherme wrote
>Hi guys,

>I have a simple problem. I need to calculate the lattice energy of a ionic solid. And before you ask me, yes, it forms crystal. I would like to know the best way to do that. Could you help me?
>Thank you!

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