Grimme’s Dispersion DFT-D3 in Gaussian #CompChem

I was just asked if it is possible to perform DFT-D3 calculations in Gaussian and my first answer was to use the following  keyword:


which is available in G16 and G09 only in revision D, apparently.

There are also some overlays that can be used to invoke the use dispersion in various scenarios:

IOp(3/74=x) Exchange and Correlation Potentials





DSD-PBEP86 (double hybrid, DFT-D3).


B2PLYP-D3 (double hybrid, DFT-D3).

B97-D (DFT-D3).

IOp(3/76=x) Mixing of HF and DFT.

-33 PW6B95 and PW6B95-D3 coefficients.

IOp(3/124=x) Empirical dispersion term.




Force dispersion type 3 (Grimme DFT-D3).

Force dispersion type 4 (Grimme DFT-D3(BJ)).

Force dispersion type 5 (Grimme D3, PM7 version).


The D3 correction method of Grimme defines the van der Waals energy like:

$\displaystyle E_{\rm disp} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at...
...{6ij}} {r_{ij,{L}}^6} +f_{d,8}(r_{ij,L})\,\frac{C_{8ij}} {r_{ij,L}^8} \right ),$

where coefficients $ C_{6ij}$ are adjusted depending on the geometry of atoms i and j. The damping D3 function for is:

$\displaystyle f_{d,n}(r_{ij}) = \frac{s_n}{1+6(r_{ij}/(s_{R,n}R_{0ij}))^{-\alpha_{n}}},$

where the values of s are adjustable parameters fit for the exchange-correlation functionals used in each calculation.

About joaquinbarroso

Theoretical chemist in his early forties, in love with life and deeply in love with his woman and children. I love science, baseball, literature, movies (perhaps even in that order). I'm passionate about food and lately wines have become a major hobby. In a nutshell I'm filled with regrets but also with hope, and that is called "living".

Posted on March 8, 2017, in Computational Chemistry, DFT, Gaussian, Theoretical Chemistry, White papers and tagged , , , , , , , , , , , . Bookmark the permalink. 5 Comments.

  1. Very useful. Thank you so much.

  2. how can apply Dispersion DFT-D2 in Gaussian 09?

  3. Francisca Benítez

    In ORCA I can use HF with dispersion, is that also possible for G16?
    It’s for a benchmark, don’t judge me 😉

    • Hola Francisca!

      No judgement here LOL I don’t see why not. If you have the latest G16 revision you might try with EmpiricalDispersion=GD3, but you can also go to Grimme’s webpage, load your file, select method = HF, and get the empirical dispersion added to your molecule (; not really useful for a benchmark, I know but is worth knowing it.

      I hope this helps!

  1. Pingback: Post Calculation Addition of Empirical Dispersion – Fixing interaction energies | Dr. Joaquin Barroso's Blog

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