CCL:G: Dispersion correction in Gaussian

Hi Radek,

Which Gaussian version do you have?

Gaussian09 Revison A had a bug when it came to the dispersion correction, but that has been fixed with revision C (there was an older CCL post here about this, if you google it, you should find it without any problem).
Revision D now has also the new DFT-D3 implemented. 

If you are only interested in single-point energies, you can simply use Grimme's dftd3 program (available from his website) and add the DFT-D  energy to your result.
Alternatively, if obtaining a new Gaussian revision is not feasible, I can recommend to get ORCA, which is for free and also supports geometry optimisations with DFT-D methods.

I hope this could help.

Best wishes,

Lars

---
Dr. Lars Goerigk 
School of Chemistry (F11)
The University of Sydney
NSW 2006
Australia



On 03/07/2013, at 1:39 PM, "Radoslaw Kaminski rkaminski.rk[]gmail.com" <owner-chemistry#%#ccl.net> wrote:


Sent to CCL by: "Radoslaw  Kaminski" [rkaminski.rk^^gmail.com]
Dear All,

Does anyone know how to apply the dispersion correction (e.g. Grimme-type one) in Gaussian, using different functionals (e.g. B3LYP). I tried several options but I get syntax error of various types, and the Gaussian manual is not clear in this particular matter. The thing I would like to do as a target is the energy scan, which takes into account the dispersion corrections.

Thanks for your precious time.

With regards,

Radek Kaminski



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