QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on February 26, 2020, 07:31

Title: Incorporating Van der waal forces
Post by: hsuya on February 26, 2020, 07:31

Do we have to use DFT-D2 after performing geometry optimization for a particular structure or can we use it later for energy calculation?

Title: Re: Incorporating Van der waal forces
Post by: Nordland on February 27, 2020, 14:57

You can choose to use the DFT-D2 forces in geometry or only add it afterwards. I would recommend keeping a consistent model and use DFT-D2 all the way if you want to study the effect of Van der waal forces.

Title: Re: Incorporating Van der waal forces
Post by: hsuya on March 3, 2020, 06:54

Okay, thanks :)