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DFT functionals - B3lyp* or OPBE

Marcos Ribeiro
ramribeiro@gmail.com


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 0:47am by the author ]


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