Hi RG Community
I had input all the appropriate files, however, received an Action halted on error! My ORCA generated .gbw QM Output file was not recognized (please see screenshot attached). I had successfully worked through the Opt. Geometry tab generating the .gbw file. I had read from Git-Hub that the ORCA generated .gbw file is analogous to the Gaussian .chk file.
Maybe I would need to rename/convert this gbw file?
I had additionally tried to instead load the geomopt output.out file in lieu of the .gbw file, since the error is indicating/exhibiting that the `output´ file was not recognized, however, ORCA then generated the below error:
[file orca_main/maingopt.cpp, line 1229]: ORCA finished with an error in the energy calculation
meaning the input output.out file generated successfully the .inp file which then errored via ORCA the above.
The file endings generated via ORCA from the original QM Input generated via the ffTK Opt Geometry Tab are also attached via a screenshot.
...and I also changed the name on the gbw file exhibited on the second screenshot compared to the first screenshot to:
14C.geomOpt.gbw but still encountered the same error.
Thanks if you can lead me into the right direction.
Best,
Joel 🚀
Hello RG Community it seems to be that ORCA would need to accept the .out file in lieu of the .gbw file in this instance, the above error separate indicating more maxcore Space needed, Best, Joel 🚀
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