[gpaw-users] PW91, PW1PW

[Michael F. Peintinger]

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?

I was able to create basis sets for PW91, so I guess it can be used in LCAO 
calculations?

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?



Thank you,


Regards


Michael Peintinger
-- 
Dipl. Chem. Michael F. Peintinger

Institut für Physikalische
und Theoretische Chemie

Wegelerstr.12
D-53115 Bonn

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