[CP2K-user] [CP2K:16600] Re: AIMD Simulation of water

[Ivan Gladich]

Hi 
yes CP2K with SCAN is possible, see

https://groups.google.com/g/cp2k/c/hKU0yMZXzfU/m/HxaWxHx9BwAJ

There are also the pseudopotential for SCAN

https://groups.google.com/g/cp2k/c/k0M3XuOdIHI/m/TEeDFRMwAAAJ

Regarding DFT for water, you can start from here

https://doi.org/10.1063/1.4944633

Hope it helps

Ivan



On Tuesday, February 15, 2022 at 2:47:00 PM UTC+3 nihar... at gmail.com wrote:

> Dear experts,
> I found (PNAS 114, 10846-10851 (2017)) that SCAN (strongly constrained and 
> appropriately normed) functional is very good for water properties. Do we 
> have this option in CP2K?
>
> Can anybody suggest me (any review or so) regarding which functional is 
> the best for water simulations?
>
> Warm regards
> Niharendu Choudhury
>

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