nebts-and-irc

name: nebts-and-irc description: Use this skill for bounded molecular NEB-TS and IRC workflows in ORCA when the task already has explicit reactant/product or TS-side starting structures.

Use this skill when the task is one ORCA pathway-validation episode rooted in explicit endpoints or a TS guess.

Use orca_nebts_prepare when reactant and product endpoints are available.
Submit with remote_submission or remote_submission_batch using task_name="orca_execute".
Use analyze_orca_results to check whether the NEB-TS stage produced an acceptable TS candidate.
Use orca_irc_prepare on the accepted TS structure when the task needs forward/backward path validation.
Submit the IRC stage and summarize it again with analyze_orca_results.

Parameter priority: honor explicit user requirements first; otherwise choose ORCA pathway settings from the molecule class and reaction-path objective; if that judgment remains uncertain, run a narrow literature or official documentation check before finalizing the override.
Do not add ORCA overrides just to restate the tool baseline; only override when the user, molecule class, task objective, or a checked source justifies it.
The orca_nebts_prepare default XTB2 level is a cheap pathway-search default, not a final quantum-chemistry validation level.
For accepted TS candidates and IRC validation, prefer an ORCA DFT refinement level comparable to the surrounding opt/freq workflow; r2SCAN-3c is a reasonable default structure/frequency layer unless the system needs benchmarking.
For final reaction barriers, add a higher-level hybrid/TZ-or-larger single-point stage on accepted endpoints and TS structures unless the user or checked source says the structure/frequency level is sufficient.
Keep NEB-TS, TS refinement, frequency validation, IRC, and final single-point stages traceable to the chosen method/basis/solvation/spin level; do not mix levels silently.

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