Hello Fouad,

You can do this type of calculation with the help of Gaussian software.

You can use this command line:

#p functional/basis set EmpiricalDispersion=GD3

To enable the DFT-D3 dispersion correction, you need to include the "EmpiricalDispersion=GD3" keyword in your input file. This tells Gaussian to use the DFT-D3 method with Grimme's GD3 parameterization.

Note that this type of calculation is heavy and requires powerful infrastructure. I suggest the use of MolQube computational chemistry group. Just email them and explain the process you want and they will help you. E-mail: [email protected]

Thank you very much Dr. Maryam Farajpour Mojdehi for your reply. I'm going to try that.

Warm greetings

The below link can effectively help you:

https://gaussian.com/dft/

See "Empirical Dispersion" in "More" tab.

Saeedreza Emamian

Thank you very much Dr. for your reply.

Warm greetings