[CP2K-user] [CP2K:19581] RESP charges

Omkar Desai omkard2018 at gmail.com
Mon Nov 27 17:32:31 UTC 2023


Dear experts,
I am new student working on cp2k. I wanted to have RESP charges for CO2 and 
other polymer molecules. I used demo script available on cp2k website for 
methanol.
Unfortunately the charges are extremely incorrect. (carbon is negatively 
charged and oxygen is positive)
I have attached CO2.inp and co2.out files file along with email.

Regards,
Om

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