Double-Hybrid Density Functionals (DHDF)

Started by ok, May 21, 2009, 01:15:30 PM

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ok

I am new to Turbomole and trying to make a DHDF calculation.

Firstly I am doing a Dscf run with b2-plyp including $vdw and then an Ricc2 (mp2) calculation.
So the DHDF energy that I am looking for is the one that i got from Dscf  E + 0.27 pt2 from ricc2 + dispersion from Dscf calc ($vdw)
Is that correct?

thanks in advance