Debugging TS failures via file type generated

[eneas77]

Hi,

I think it would help A LOT to have in the documentation a description of the files generated in the course of a TS calculation, i.e. an expected programme of the files generated. For instance, something like:

1. conformers
   1a) xtb
   inputs > xtb.
   outputs > xtb.out
   xtb.xyz
   1b) nwchem
   ...
2. reactants_and_products
   ...
3. transition_states
   ...

The purpose is to know when exactly a TS is halted, what is done and what follows. Sometimes hl options (like drive options in NWChem) can be tricky and the origin of the issue.

Thank you