Dear ADF users:

I can not clearly understand from the ADF manual what kind of
exchange-correlation is applied when I type the following lines in ADF
input:

1.____________________________
LDA vwn
GGA becke lyp

Is it VWN + X(Becke) + Corr(LYP)
or Xonly + VWN + X(Becke) + Corr(LYP) ?

2._____________________________
GGA blyp

Is it Xonly + X(Becke) + Corr(LYP) ?

I hope that someone can clarify this for me. I would like to know
what XC keyword combination in ADF could give me the closest XC
functional
to BLYP in Gaussian98 ?

Thank you.

Irina

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Irina Novozhilova
Department of Chemistry
733 Natural Sciences & Math Complex
State University of New York at Buffalo
Buffalo, New York USA 14260-3000
E-mail: chem9988_at_acsu.buffalo.edu
Tel.: +1 (716) 645-6800 x.2218
Fax : +1 (716) 645-6948
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Received on 2003-07-16 17:39:56