[CP2K-user] CHECK_ATOMIC_CHARGES

Evelyn Navarro easa... at gmail.com
Tue Mar 30 02:46:42 UTC 2021


Hello,All

I would like to know about CHECK_ATOMIC_CHARGES, which is used in XTB.Can't 
it be turned off?If it's F, does it have to be the wrong answer?Are there 
any cases where it's F?

Best wishes,  
Evelyn

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