[CP2K-user] [CP2K:20149] Selection of basis set for molecular dynamics simulation of Mg2+ in solution

[xyfeng]

Dear all,  I am trying to use cp2k for molecular dynamics of Mg2+ 
solutions, but the forces of Mg2+ calculated by the basis set 
(DZVP-MOLOPT-SR-GTH) are too large and not very good.I suspect that the 
basis set (SR) I have chosen is not suitable for my current larger solution 
system.
So, what is the recommended basis set for Mg2+ solution system that can 
balance accurate results and costs?

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