[CP2K-user] [CP2K:19590] Re: RESP charges

[Marcella Iannuzzi]

Dear Om 
your simulation fails before the RESP charges have are calculated.
I suspect that one problem is the section 
      &CONSTRAINT
        ATOM_LIST 3 4 5
        EQUAL_CHARGES
      &END
while the system has only three atoms. 

Regards
Marcella

On Monday, November 27, 2023 at 6:32:32 PM UTC+1 Omkar Desai wrote:

> 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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