[gpaw-users] GW

[Michael F. Peintinger]

Dear Mikkel,

thank you for the detailed answer!

I will try to calculate the singlet/triplet energy difference with
DFT/Hybrids. Is there a way to assign a fixed spin to the molecule?


Best regards

Michael


On Wed, 2010-07-14 at 15:57 +0300, mikkel.m.strange at jyu.fi wrote:
> Dear Michael,
> 
> the GW calculations on molecules you are referring to was performed with a
> nonequilibrium transport-GW code which is not integrated into GPAW.
> However, GPAW was used to generate the input to the transport-GW code
> (1-electron and 2-electron part of the Hamiltonian in a localized basis
> etc).
> I think it should be possible to get the tranport-GW code, however, it is
> not exactly easy to use (yet).
> 
> Best regards,
> Mikkel
> 
> > 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
> >> >
> >> >
> >> > _______________________________________________
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> >> >
> >>
> >
> > --
> > 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