Is the option 'PBE1PBE' equal to 'PBE0'

[libo...@googlemail.com]

hello,

I just wondering the option in DFT in G03 of "PBE1PBE" is
equavalent to "PBE0" which introduced in J. Chem. Phys. 110, 6158
(1999) by Adamo and Barone?

best wishes,
Bo Li

[zhanggz]

Yes , in Gaussian, PBE1PBE = PBE0.

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[libo...@googlemail.com]

thanks!

by the way, do you calculation with PBE1PBE by using G03? In principle,
the results from PBE1PBE(PBE0) should be quite different or
improvments from PBE. But to my case, I didn't found this, in contrary
both functionals gave very similar results. In addition, in G03 manual,
it doesn't mention the reference which PBE0 initial proposed by Adamo
and Barone [J. Chem. Phys. 110, 6158] . Again I'm little confused with
the explanantion of PBE1PBE in G03 manual as it said "this functional
uses 25exchange and 75% correlation weighting" , as we know, PBE0 is
consisted by with 25%exchange from Hartree-Fock and 75% from PBE for
exchange part, then correlation keep the PBE part. Anyone has further
comments?