Hi,
You may try RED Server Dev./PyRED:
It works with Gaussian/GAMESS/Firefly (we have our own Gaussian
license for academic users):
See
https://upjv.q4md-forcefieldtools.org/REDServer-Development/faq.php#3
Tutorial .
https://upjv.q4md-forcefieldtools.org/Tutorial/Tutorial-4.php
Best Francois
> 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?
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Received on Thu Oct 24 2024 - 04:00:02 PDT
