Hey all!
I am using Gaussian-program package for my work. I am doing DFT calculations and want to include Van der Waals interaction in my calculation. I searched for the keywords but I didn't find. So if anybody have any idea, please give suggestions. Any advise would be greatly appreciated.
Thank you
Megha
If you're using G16, you have to introduce dispersion correction via the keyword, "EmpiricalDispersion=[option]", Check the empirical dispersion tab of the manual (http://gaussian.com/dft/) for all the available options.
Hey Turbasu!
Thank you. Is there any option for mentioning the coefficients for individual atom which represents the Van der Waals contribution because the magnitude of Van der Waals interaction may vary from atom to atom?
Is it possible to make van der Waals correction in gaussian09? Does it use the same method as g16?
Megha Sharma did you get by using this tutorial?
Hey Mariana!
Actually I have not used g09, so I don't have any idea about that.
Did you use the G16? Could you include the van der Waals corrections? What basis and theory did you use in G16?
Yes! I am using g16. I am learning things in Gaussian so tried Van der Waals correction also but then I didn't do much. So, I don't have any idea about how to include Van der Waals interaction.
Sorry!
OK! thank you! I'm trying to make the correction of vam der waals, however, it's been a while since I started using gaussian.
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