Dear Colleagues,

I am working with a monomer unit and trying to replace the OH group by substitution with a sulfur chloride compound. I am using DMol3 platform. Unfortunately, it gives an error as follows:

"Errors from parallel task 4:
Error: geometry optimization did not converge
... Calling mpi_abort ...

DMol3.pl message: DMol3 job finished in 3 hr 8 min 44 sec."

I did several times but the results are the same. Anyone could give me a suggestion in this regard?

If any information is required, please let me know.

Have a good day.