[gpaw-users] electrostatic interaction

[Glen Jenness]

Jose,
Are you looking for the electrostatic interactions between atomistic
multipole moments of two molecules, or the interaction between molecular
multipole moments?

The formulas for doing the multipole-multipole interactions are laid out in
the literature (i.e. the work of Anthony Stone).  Getting the multipoles is
another story.

For GPAW, there's the DDEC method (http://ddec.sourceforge.net/) that'll
give you atomistic multipole moments.  As a word of warning, I have not
used this code, so I do not know how user friendly it is!

Glen


On Sun, Jul 6, 2014 at 8:35 PM, Ask Hjorth Larsen <asklarsen at gmail.com>
wrote:

> Hello José Luís!
>
> I suspect not.  Can the question be framed in terms of an actual formula?
>
> For one thing it is difficult to define which part of the density
> belongs to which molecule, if the meaning of "interaction" depends on
> such a distinction.
>
> Best regards
> Ask
>
> 2014-06-27 0:10 GMT+02:00 sollebac <sollebac at gmail.com>:
> > Dear gpaw users,
> >
> >  is there a way,  using gpaw/ase to calculate
> > the electrostatic interaction between two molecules,
> > dipole and quadrupole interactions ?
> > thank you very much
> > jose luis
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
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-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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