How to solve the problem of defining the QM region in ORCA?

14 November 2022 0 7K Report

I am working with a system that has 13 chlorophylls.

I am trying to do a QM/MM Md calculation with orca, where I only want to set one chlorophyll without the tail part in the qm region. By using gaussview and vmd I could select the appropriate atoms for this region, but orca shows an error which says " MM1 atom 2705 (bonded to QM atom 2593) is a hydrogen atom. Cannot cut boundaries with hydrogen atoms, Please include atom 2705 in the QM region"

however there shouldn't be covalent bond between these atoms.

if you visualize these two atoms the distance between them is almost 9 angstrom.

I included the input and the coordinates that I used.

Thanks for any help anyone can give!

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