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/20140117/77dba127/attachment.html
