How to run a B2PLYPD3 calculation in Gaussian 09?
Solution 1
Search for B2PLYP on the MollerPlesset page:
B2PLYPD3 requests the same but with Grimme's D3BJ dispersion [Grimme11, Goerigk11].
The correct D3 parameters will be set for you automatically.
%nprocshared=4
%mem=4gb
%chk=fohsdft3
# opt freq b2plypd3/augccpvdz scf=tight
Input file taken from fohsdft
0 1
O 3.46278 2.54045 0.
H 2.50278 2.54045 0.
H 3.78324 3.44539 0.
Since B2PLYPD3 is a method, it goes where the density functional is normally specified.
Solution 2
As Yoda suggested, you have to include empircal dispersion as a keyword on the route section. That specifies you want to include dispersion effects in the calculation. You can just specify the B2PLYPD3 functional in your route section since it is parameterized with dispersion correction.
Martin  マーチン
Updated on August 01, 2022Comments

Martin  マーチン over 1 year
Can anyone help me to run a geometry optimization and frequency calculation using B2PLYPD3 functional including the DFTD3 dispersion correction? I went through Gaussian manual, however, it was not very clear to me.
%NProcshared=4 %Mem=4gb %chk=fohsdft3 # B3PLYP/augccpVDZ opt freq scf=tight Input file taken from fohsdft 0 1 O 3.46278 2.54045 0. H 2.50278 2.54045 0. H 3.78324 3.44539 0.
We have the Gaussian 09 Revision C.01 version.

Yoda over 7 yearsWhen I did B3LYPD3 calculations on proteinligand interactions in a course project about 5 months ago, I used the following keyword to enforce Grimme's D3 correction: EmpiricalDispersion=GD3. I was also confused about the manual, but here's how I interpreted the manual: "GD3 parameters are defined for the list of functionals in the table, and to invoke these use the keyword EmpiricalDispersion=GD3". This worked for me, but perhaps others can confirm. The manual I refer to is this page: gaussian.com/g_tech/g_ur/k_dft.htm

pentavalentcarbon over 7 yearsJust a reminder that f you've found any of the answers as acceptable, please mark/accept it so that future users can benefit.
