[CP2K-user] [CP2K:22186] Re: ONIOM in CP2K

[Marcella Iannuzzi]

Hi 

I think you need to specify 
MULTIPLE_SUBSYS 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html#CP2K_INPUT.MULTIPLE_FORCE_EVALS.MULTIPLE_SUBSYS>
 T

in &MULTIPLE_FORCE_EVALS .. &END

 Kind regards
Marcella

On Tuesday, April 14, 2026 at 5:27:49 PM UTC+2 dstor... at googlemail.com 
wrote:

> Hi everyone,
>
> To provide some context, I am working with an iridium organometallic salt, 
> [Ir(PONOP)(H)Me][BArF4] and my goal here is to do a QM/MM type 
> calculation where my MM region is treated with xTB.
>
> I have tried my best to piece together an ONIOM input file from what I’ve 
> seen on the internet but it’s not quite right. I keep getting a CPASSERT 
> error suggesting that there is an issue with how the fragments are 
> numbered? I’ve double-checked those and it looks correct to me.
>
> My QM region (Fragment 1) are atoms 406-545
>
> My xTB region (Fragment 2) are atoms 1-405
>
> Any help with this issue or information on how to correctly construct an 
> ONIOM input file would be much appreciated. I have attached my attempt and 
> output files below.
>
> Thanks,
>
> Daniel
>

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