Double-Hybrid Density Functionals (DHDF)

[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

[Arnim]

Hi,

the keyword for the empirical dispersion correction for DFT would be $disp.
If you have included this in the control file, then the correction will already be
added to the total DFT energy value in the output. So, don't add it twice.

Best,
Arnim

[ok]

Thank you very much .
So this total energy below includes the correction right?

 ------------------------------------------
                 |  total energy      =   -231.80311074394  |
                  ------------------------------------------
                 :  kinetic energy    =    230.28463472363  :
                 :  potential energy  =   -462.08774546757  :
                 :  virial theorem    =      1.99344928541  :
                 :  wavefunction norm =      1.00000000000  :
                  ..........................................
-----------------------------------------------------------------------

also $disp and $vdwx are doing the same thing I guess, because in both cases the total energy and the individual dispersion corrections are same.

[Arnim]

Hi,

yes, this includes the empirical correction.

$vdwx seems to work also. I didn't know that this keyword exists.
But it is always a bit dangergous to use undocumented keywords, because
you can not be sure that they are maintained. So, be careful.

Cheers,
Arnim