[gpaw-users] GW

[Michael F. Peintinger]

Hi Kristian,

I thought it is not possible to do for PBC.
But since there was a paper on it, it was possible for molecules.

Is it too difficult to set up?

Best regards

Michael


On Wed, 2010-07-14 at 11:46 +0200, thygesen at fysik.dtu.dk wrote:
> Dear Michael
> 
> It is not possible to pèerform GW calculations with GPAW at the moment -
> this is, however, something we are considering to implement.
> 
> Best regards
> Kristian
> 
> > Dear all,
> >
> > can anyone please tell me how to set up a GW calculation for a molecule?
> >
> > I would like to calculate the energy difference for singlet and triplet
> > state for a organic molecule.
> >
> > Best regards
> >
> >
> > Michael
> >
> > --
> > Dipl. Chem. Michael F. Peintinger
> >
> > Institute of Physical and
> > Theoretical Chemistry
> >
> > Wegelerstr.12
> > D-53115 Bonn
> >
> > Telefon: 0228/73-2998
> > E-Mail: mpei at thch.uni-bonn.de
> >
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
> 

-- 
Dipl. Chem. Michael F. Peintinger

Institute of Physical and
Theoretical Chemistry

Wegelerstr.12
D-53115 Bonn

Telefon: 0228/73-2998
E-Mail: mpei at thch.uni-bonn.de