NEB-TS / QST: warn when the reactant or product was optimised at another level of theory
@ohlincha is already working on this.
Since Oct 23, 2026.
Assessment
This issue has not been assessed yet.
Description
Found in testing (#419, HCN -> HNC): the reactant and product were optimised in their own calculations at one level of theory, the NEB-TS calculation ran at HF/6-31G*. ORCA then reported both ends as not converged (reactant RMS force 0.030, max 0.068 Eh/bohr) and suggested free-end NEB or preopt_ends. The NEB did not converge in 169 iterations, the TS optimisation reached its cycle limit, and ORCA ended with an error in the property step (SHARK: failed to read orca.orcain.SHARKINP.tmp).
Wanted:
- When reactant or product come from a calculation with a different theory or basis than the TS calculation, warn (never block) in the Calculation Editor, naming both levels.
- Offer ORCA's preopt_ends true (re-optimise the ends at the NEB level) as a Runtype details option, and consider making it the default when the levels differ.
- Check separately whether the SHARK property-step error after a non-converged NEB-TS is ORCA's own behaviour or something in how ECCE runs the job.
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- Avg merge
- 57m
- Merged PRs (30d)
- 2
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