ERROR: File orca_property.txt does not exist

[manuelperezesc]

Dear,

I was trying to use SHARC for the optimization of a crossing point, by linking the ORCA optimizer and Gaussian electronic structure calculations.

It turns out that the first Gaussian calculation ended up normally, as it can observed in the ORCA output file:

         *************************************************************
         *                  EXTERNAL SHARC JOB DONE                   *
         *************************************************************

 done

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -4828.707147000000   (From external program)
-------------------------   --------------------


Timings for individual modules:

Sum of individual times         ...     1431.039 sec (=  23.851 min)
External energy and gradient    ...     1431.039 sec (=  23.851 min) 100.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 23 minutes 51 seconds 768 msec

Also, the orca_property.txt is located on the folder in which SHARC was running and it seems that no error happened during the execution, according to the QM.log file.

Please find attached my files, just in case they help.

Thanks

files.tar.gz

[maisebastian]

Dear user,
please note that (at least in ORCA 5) you have to add not only the "ExtOpt" keyword, but also the "Opt" keyword separately. The "ExtOpt" keyword only signals to ORCA that it should do electronic structure calculations externally, but you have to give it a task as well.

Please note that the most recent version of setup_orca_opt.py (https://github.com/sharc-md/sharc/blob/main/bin/setup_orca_opt.py) automatically writes both keywords into the orca.inp file. I recommend to use that version of the script for setup.

Best,
Sebastian