Hi Felipe,
Thank you for the good question. I am meeting Pengfei soon and can hopefully give a complete answer on this. We likely will add this issue to the FAQ page in the near future.
My short non-expert answer for your question is: after checking lines 681 and 684 of $AMBERHOME/bin/MCPB.py. The fchk file is only needed for Seminario (options 2 and 2s) and Modifies Seminario (option 2ms) methods. To bypass that. A quick solution is to use other options like 2e or 2z. Hope it helps.
If Pengfei gives a better solution. I will let you know by this weekend. Thank you again.
Best regards,
Zhen
> On Oct 22, 2024, at 11:46 PM, Silva Carvalho, Felipe via AMBER <amber.ambermd.org> wrote:
>
> 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 Wed Oct 23 2024 - 06:00:02 PDT
