[gpaw-users] PW91, PW1PW

[Michael F. Peintinger]

Thank you.

I managed to create the setups for PW91.

There is an option :
"-x, --exact-exchange  Calculate exact exchange integrals."

Can this maybe be used to make Hybrid functionals?



On Thursday, 8. April 2010 17:06:04 you wrote:
> Dear Michael Peintinger
> 
> On Thu, 8 Apr 2010, Michael F. Peintinger wrote:
> > Dear all,
> > 
> > I'm quite new to the GPAW program and testing it to see how it can be
> > used in our group.
> > 
> > In the manual is written that the functionals from libxc can be used in
> > GPAW.
> > 
> > Is it possible to use PW91? Is there a way to create the setups?
> 
> This command should do it:
> 
>    gpaw-setup --xcfunctional PW91 O
> 
> See the full documentation on
> 
>    https://wiki.fysik.dtu.dk/gpaw/setups/generation_of_setups.html
> 
> and
> 
>    gpaw-setup --help
> 
> > I was able to create basis sets for PW91, so I guess it can be used in
> > LCAO calculations?
> 
> Yes, LCAO basis generation actually involves the same calculation as a
> setup generation, and the effect of the --xcfunctional keyword should be
> exactly the same.
> 
> > Can meta-GGA functionals be used?
> > 
> > Can one define Hybrid functionals? I would like to use PW1PW which is
> > PW91 with 20% HF exchange.
> > 
> > Is there a way to calculate NMR shifts?
> 
> (I don't know the answers to these questions, maybe someone else can say)
> 
> Regards
> Ask

-- 
Dipl. Chem. Michael F. Peintinger

Institut für Physikalische
und Theoretische Chemie

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D-53115 Bonn

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