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 <[email protected]> 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 > > > > ______________________________ _________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140119/5561e872/attachment.html
