[CP2K-user] [CP2K:17827] Re: Problems with BSSE calculation.

[mdsimula...@gmail.com]

Hi,

I'm having the same issue and wondering if this was solved? 

Thanks,
Frank

On Saturday, August 6, 2022 at 6:15:41 PM UTC-4 Lucas Lodeiro wrote:

> Hello all,
>
> I am trying to compute the BSSE correction for a molecule adsorption on a 
> metal surface. I try to use the BSSE Run_type, but I faced some 
> unexplainable problems.
> When I launch the BSSE calculation with the fragment list defined, the 
> first two calculations which correspond to the each fragment calculation 
> (E_a(A) and E_b(B)) run successfully, but when the first fragment 
> calculation with the whole basis set (E_a(AB) starts, the calculation gets 
> stucked and does not print nothing regardless of the time the calculation 
> is left running. I attach the files (RUN_TYPE-BSSE folder).
> But when I launch each calculation by hand, there is no problem with it 
> and it finishes successfully (RUN_TYPE-ENERGY folder).
> Also I try with the one regtest example a water dimer, and the problem is 
> the same.
>
> Am I doing something bad? I can run each calculation by hand, but the one 
> shot BSSE calculation would help me a lot.
>
> I am using CP2K7.1, but I try with 7.0, 61 and 5.1 and the problem 
> persists... unfortunately there is no possibility in the short time to 
> upgrade to newer CP2K version.
>
> Regards - Lucas Lodeiro  
>

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