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Good morning everyone, I'm trying to use the meta-dynamics reaction path method to see how it works and to confront it with other methods. I optimized the starting and ending structures (I'm gonna post the optimized structures) but the program stop giving me a lot of error massages related to SCF and other stuff (I'm posting in a separate txt file all error codes). What did I miss? From what I see there aren't imaginary frequencies and the geometry of the system is very simple. I'm actually working on MacOS but I experienced this kind of issue even with Windows.
Version of xTB 6.6.1
I'm sorry if I missed something important but I'm training by myself to perform some calculations even if comp-chem it's not my primary research sector. Thanks in advice for your help.
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Good morning everyone, I'm trying to use the meta-dynamics reaction path method to see how it works and to confront it with other methods. I optimized the starting and ending structures (I'm gonna post the optimized structures) but the program stop giving me a lot of error massages related to SCF and other stuff (I'm posting in a separate txt file all error codes). What did I miss? From what I see there aren't imaginary frequencies and the geometry of the system is very simple. I'm actually working on MacOS but I experienced this kind of issue even with Windows.
Version of xTB 6.6.1
I'm sorry if I missed something important but I'm training by myself to perform some calculations even if comp-chem it's not my primary research sector.
Thanks in advice for your help.
reac_path_error.log.txt
end.txt
start.txt
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