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Re: relaxed surface scan, error

Luca Maidich
luca.maidich@gmail.com


Good evening Slava,
I had a look at your input and I made some modifications in order to see if there was a way to overcome your problem.
In order to obtain quickly some information I changed some parameters (switched from B3LYP to simple RHF) and found that your input file works if you decrease the size of the step (i.e. DISP1) from 30 to for example 10 degrees. So what I think is that the big initial step deformed the geometry in such a way that no scan could be performed.
I hope that someone of the community can explain why firefly behaves like that because I've got no clues about it.
I'm attaching a compressed file with your modified input file and corresponding output.

Kind regards
Luca

This message contains the 6403 kb attachment
[ slava_rsurf.tar.gz ] modified input file and corresponding output.


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