[CP2K-user] The choices of training molecules in the optimization of basis set

Kaixuan Chen kaix... at gmail.com
Wed Mar 31 18:50:25 UTC 2021

Dear all,

I am performing the optimization of new basis set for the functional 
B97M_V. I chose some small molecules provided in the 
"https://github.com/juerghutter/BASIS/tree/master/MOLSET". For example, I 
used the training molecules of VH5, VO and VOF3 for the optimization of 
basis set for element V. However, the rho difference (electron density 
difference) of VO between the reference basis set and optimized basis set 
is quite large, where the other two are relatively small. Should I remove 
VO and run a new optimization calculation? And should I include more 
training molecules?
I will try to compare the results with and without VO, but any suggestion 
regarding this is highly welcome. thanks a lot in advance.

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