QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dong0216 on June 2, 2018, 03:33

Title: How do I add a dispersion function to an element?
Post by: dong0216 on June 2, 2018, 03:33

How do I add a dispersion function to an element?Thanks.

Title: Re: How do I add a dispersion function to an element?
Post by: Petr Khomyakov on June 4, 2018, 09:47

Please describe in more detail what you mean to "add a dispersion function to an element"?  If you want to account for dispersion forces when doing your DFT calculations, you may use Grimme corrections as described  in the following tutorial, https://docs.quantumwise.com/tutorials/dispersion_corrections_and_bsse/dispersion_corrections_and_bsse.html.

Title: Re: How do I add a dispersion function to an element?
Post by: dong0216 on June 5, 2018, 03:51

Thanks for your reply . I want to add a dispersion function to some elements to better describe the interaction of electrons.

Title: Re: How do I add a dispersion function to an element?
Post by: Petr Khomyakov on June 5, 2018, 09:55

Please describe what is your definition of "dispersion function" in relation to the electron-electron interaction in atoms.