Hello everyone,
I am going through the tutorial for MCPB.py using my own system as a test. Since I do not have a gaussian license, I am running the QM calculations with GAMESS-US. However, after getting the log files, it is not clear to me how to proceed.
I have tried to run step 2 as (although, I am not if that is the correct way of doing this)
MCPB.py -i caco3.in -s 2 --logf caco3_small_fc.log
With this command, and even without the --logf option, I receive the following message:
FileNotFoundError: [Errno 2] No such file or directory: 'caco3_small_opt.fchk'
As far as I understood, the .fchk file is a gaussian file. What am I missing here?
I appreciate any help.
Sincerely,
Felipe Silva Carvalho
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Received on Tue Oct 22 2024 - 21:00:02 PDT
