[Pw_forum] Interaction energies between molecules

[Manuel Fernandes]

Dear Stefano,

Many thanks for your response. The issue is that I would like to know this
answer when the molecules are within a crystal environment so that they are
interacting with many neighbours and not just interacting with each other.

Kind regards,

Manuel

Date: Fri, 17 Jan 2014 15:39:49 +0100
From: stefano de gironcoli <degironc at sissa.it>
Subject: Re: [Pw_forum] Interaction energies between molecules
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <52D940B5.8080704 at sissa.it>
Content-Type: text/plain; charset="iso-8859-1"

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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