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

Ivan Gladich igladich.gmx at gmail.com
Wed Feb 16 06:51:05 UTC 2022

yes CP2K with SCAN is possible, see


There are also the pseudopotential for SCAN


Regarding DFT for water, you can start from here


Hope it helps


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

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/986f3cdd-cb5a-4e92-83bf-6525e761a862n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220215/b00044c8/attachment.htm>

More information about the CP2K-user mailing list