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Author Topic: Incorporating Van der waal forces  (Read 4299 times)

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Offline hsuya

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Incorporating Van der waal forces
« 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?
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Offline Nordland

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Re: Incorporating Van der waal forces
« Reply #1 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.
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Offline hsuya

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Re: Incorporating Van der waal forces
« Reply #2 on: March 3, 2020, 06:54 »
Okay, thanks :)
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