[CP2K-user] [CP2K:16596] AIMD Simulation of water

Niharendu Choudhury niharc2007 at gmail.com
Tue Feb 15 11:47:00 UTC 2022

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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