[Wien] GGA-EV

[Gerhard Fecher]

and note that this functional is optimized to reproduce the correct exchange
it is not suitable for total energy calculations, therefore don't use it for optimization

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
Gesendet: Dienstag, 7. Juni 2011 11:06
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] GGA-EV

The EV-GGA functional corresponds to indxc=15 in case.in0.
This means EV93 for exchange and PW91 for correlation.

On Tue, 7 Jun 2011, AJAY SINGH VERMA wrote:

>
> Dear all users and Blaha Sir,
> Please clarify me that many papers quotes the results with EV-GGA functional, but iam unable to find it out in the Userguide
> thanking u.
> A S Verma
>
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