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Re: lattice energy

Alex Granovsky
gran@classic.chem.msu.su


Hi,

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:

http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

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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