How to analyze ORCA relaxed surface scan trajectory file automatically with Octave

Описание к видео How to analyze ORCA relaxed surface scan trajectory file automatically with Octave

In this video I show an easy to use script in Octave/Matlab that reads an Orca trajectory file (.xyz) automatically, and extract the geometries and energies from, for example, a relaxed surface scan. Octave (or Matlab), allow a more detailed plotting and data visualization and analysis than is possible with Chemcraft or Avogadro.
The relaxed surface scan is the same as that used in a previous video on multilevel QM/QM methods, which you can watch here:
   • Doing Multilevel (QM/QM) Calculations...  

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