[Pw_forum] Interaction energies between molecules

[stefano de gironcoli]

the way to compute the interaction energy between two fragments is to 
compute the two fragments together and compare with the energy of the 
two separated fragments.

stefano

On 01/17/2014 10:32 AM, Manuel Fernandes wrote:
> Hi everyone,
>
> Is there anyway to do a lattice energy calculation on an organic 
> crystal and then extract the interaction energy between pairs of 
> molecules of interest from that? What I would like to know for example 
> is how strongly a molecule as a whole interacts with its neighbours in 
> particular directions in a crystal environment.
>
> Thanking you in advance,
>
> Manuel Fernandes
>
>
>
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