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Thomas
thomaspijper@hotmail.com

OPBE is not available in Firefly 7.1.G. To the best of my knowledge it is also not available in the latest RCs, so it probably won't make it into Firefly 8.0.0.


B3LYP with 15 % of HF exchange can be accessed in the Firefly 8.0.0 RCs by specifying:

$CONTRL DFTTYP=B3LYP $END
$DFT HFX(1)=0.15 $END

This won't work with Firefly 7.1.G as the HFX keyword is not available in this version.


Hope this helps.


Kind regards,
Thom




On Wed Dec 12 '12 0:47am, Marcos Ribeiro wrote
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>Dear all,

>I would like to repeat some calculation done in J.Phys. Chem. A, Vol 114, No. 49, 2010, 12928-12935.
>Although I couldn't find the functional OPBE in Firefly. I need to use OPTX exchange plus PBE correlation to perform the right calculation because I need to evaluate the correct energy difference between two states with different multiplicity. Also I can use B3LYP* reparametrized with 15% of HF exchange.

>May someone help me with those two options?!?

>Regards

[ This message was edited on Wed Dec 12 '12 at 1:19pm by the author ]