B3LYP is currently available only post-SCF, within the METAGGA scheme;
when you specify both METAGGA and HFEXCHANGE you will get not
only the energy of B3LYP but also of 19 other hybrids at the same
time (and also those of 35 pure DFT functionals).

On Friday, September 30, 2005, at 10:13 PM, Hong Li wrote:

>
> Hello,
>
> Sorry for distrubing again. I would like to know how to choose B3LYP
> as the
> exchange-correlation functional. According to the manual, B3LYP is
> available in
> ADF2004.1, however, I just could not figure out how to write a correct
> keyword,
> I tried different combinations, including HFexchange, but no one
> worked. Could
> someone help me with this question?
>
> Thank you very much,
>
> Sincerely
>
> Hong Li
>
>
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
>
>
>
––––––––––––––––––––––––––––––––––––––––––––
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 2005-10-01 11:05:18