[CP2K-user] [CP2K:22181] ONIOM in CP2K

['daniel Storm' via cp2k]

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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