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Alex Granovsky
gran@classic.chem.msu.su

>Does the FINAL ENERGY  (or the energies reported in the PCM section) already include the contribution from the DFT-D?

yes DFT-D correction is included into the final energy and
the energies printed in the PCM section.

All the best,
Alex


On Wed Apr 17 '13 2:27pm, Pedro Silva wrote
-------------------------------------------
>On Tue Dec 15 '09 3:14pm, Alex Granovsky wrote
>----------------------------------------------
>>Hi,

>>as to DFT-D, it is now one of our most important priorities - most likely it will be implemented already in Firefly 7.1.H
>
>
>I have performed a few single-point PCM computations with DFT-D enabled, and I got this output:

>...
> Dispersion correction to total energy =        -0.130442956898489900
> Redefined  nuclear  repulsion  energy =      7299.148222495905000000
>...
>...
>...

> FINAL ENERGY IS    -2494.1034862562 AFTER  35 ITERATIONS
> DFT EXCHANGE + CORRELATION ENERGY IS     -270.9543319952
> INTEGRATED TOTAL ELECTRON NUMBER  IS      372.9999529477
>.....

>Does the FINAL ENERGY  (or the energies reported in the PCM section) already include the contribution from the DFT-D?

>Pedro
>
>
>