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:
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.
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