ONIOM DFT/GFN-FF

I have tried to run an ONIOM calculation with DFT/GFN-FF adapted from one of your tests but I get an error message from the program trying to copy a file that doesn't exist.

Here it is attached.
 
 ======================================================================
 ***                 Calculation # 1 is finished                    ***
 ======================================================================
 
 Fatal error in cp MINP.1.molden.input MOLDEN.composite.
 Program will stop.
 
 ************************ 2023-01-27 13:59:28 *************************
                   Error at the termination of mrcc.
 **********************************************************************

 

Dear nuno,
Thank you for the report. Please note that the automatic boundary handling of the ONIOM scheme is only applicable when the bonding information of a system is available. In the case of the MRCC/xtb interface, the bond table is generated by the wiberg bond orders (which is obtained from the xtb program), and the GFN force field cannot produce molecular orbital-based bonding information.
However, the MRCC/GFN-FF setup should work with a manually set layer boundaries, which is currently not the case at all. A fix will be available soon.

Best regards,
Bence

Thanks for looking into it!