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Transition States notebook needs breaking down (and removal of carmm dependence at start) #1

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logsdail opened this issue Sep 7, 2020 · 1 comment
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logsdail commented Sep 7, 2020

The transitions states notebook is a bit overwelming. It might help to make a directory with several notebooks explaining how to do the transition state sampling. The dependence on carmm for a structure (just use original ASE code, perhaps) also needs removing.

This is a relatively high dependence as this is a good notebook to aid new starters in the group.

@logsdail logsdail added the documentation Improvements or additions to documentation label Sep 7, 2020
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These have been pulled out as outstanding issues:

  • discuss indices in input structures (CO2 as example, avoid rotation during neb
  • discuss symmetry operations (where possible) to reduce path size
  • discuss difficult energy landscape, optimisations of local minima, dissociation with fixed bond lengths

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