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:
EmpiricalDispersion=GD3
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
| -77
-76 -60 -59 |
DSD-PBEP86 (double hybrid, DFT-D3).
PW6B95-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.
| 30
40 50 |
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:
where coefficients are adjusted depending on the geometry of atoms i and j. The damping D3 function for is:
where the values of s are adjustable parameters fit for the exchange-correlation functionals used in each calculation.
Additional details
Description
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: EmpiricalDispersion=GD3 which is available in G16 and G09 only in revision D, apparently.
Identifiers
- UUID
- 4abecf6f-a061-49a0-bec0-ad98c4304c1a
- GUID
- http://joaquinbarroso.com/?p=3872
- URL
- https://joaquinbarroso.com/2017/03/08/grimmes-dispersion-dft-d3-in-gaussian-compchem/
Dates
- Issued
-
2017-03-08T20:26:31
- Updated
-
2017-03-08T20:26:31