Just specify on input the following two keywords:

METAGGA
HFEXCHANGE

and you will get (post-SCF) energies of some 50+ different DFT
functionals,
including 18 hybrid functionals.

On Sunday, October 30, 2005, at 01:05 PM, Yong Wang (¤ý¥Ã) wrote:

> Dear all ADFer,
>
> I want to do a SP calculation with B3LYP hybrid DFT, could anyone
> kindly tell me how to spesify it in the input file?
>
> just add following scripts?
>
> metagga b3lyp
> hfexchage
>
> Any response will be greatly appreciated in advance!
>
> Yours,
> Yong
>
>
>
>
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dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-20-5987619
Fax +31-20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2005-10-30 20:46:06