Useful scripts for running Orca
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trj_analysis.py
Python3 script to analyze an ORCA molecular dynamics trajectory run. Specify bond lengths to be analyzed, run script on trajectory xyz file. Script generates a .pkl file for each trajectory for faster analysis for subsequent analyses after trajectory has been analyzed once. Creates a plot showing the value of the specied bond length as a function of time, and aggregates all bond lengths into a violin plot.
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irc.py (now obsolete)
Python3 script to manually run an IRC calculation from an ORCA transition state calculation
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imag.py
Python3 script that checks for imaginary frequencies in optimisation runs with ORCA