[CP2K-user] Weird Mulliken charge using 6-31++G** basis set compare to 6-31G* basis set in Ab initio MD calculation

farzaneh sarrami sarrami... at gmail.com
Fri Jan 3 09:39:32 UTC 2020

Hi Cp2k Developers

I am using 6-31++G** basis set  in An initio MD calculation for my system 
but the atomic charges (Mulliken) does not make sense comparing to 6-31G* 
basis set. I am wondering why this happened. I have attached my input file. 
I really appreciate if you have a look and help me to find the answer for 

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