[Pw_forum] Interaction energies between molecules

Stefano de Gironcoli degironc at sissa.it
Sun Jan 19 16:51:34 CET 2014


The procedure is the same...
Interaction energy is the difference between the energy of the full system and the sum of the energies of its components.
It is in general a manybody quantity.. If you ASSUME that it derives from a two body potential (with a given angular and radial dependence) you can estimate this function from a series of calculations in different configurations. This is just an approximation, though.

stefano 
(sent from my phone)

> On 19 Jan 2014, at 14:58, Manuel Fernandes <0occam at gmail.com> wrote:
> 
> 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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