[CP2K-user] QM/MM RESP - Very high relative error

[franc... at gmail.com]

Dear CP2K users,
I'm trying to calculate RESP charges for a water molecule contained in a 
classical, periodic water box, using the attached input files. 
Unfortunately, relative errors (RRMS) I'm obtaining are huge, greater than 
1 (much higher than those reported as typical in 
https://www.cp2k.org/howto:resp). I found that these huge errors are 
independent on used functional or QM cell dimension and on 
AUTO_VDW_RADII_TABLE, AUTO_RMIN_SCALE and AUTO_RMAX_SCALE used in potential 
sampling. Any suggestion?
I'm using CP2K 6.0.
Thank you very much.
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