scan-to-ts

name: scan-to-ts description: Use this skill for a bounded molecular reaction-coordinate workflow that starts from a relaxed scan, identifies a TS-side guess, and refines it with ORCA OptTS.

scan-to-ts

Overview

Use this skill when the task is one scan-to-TS episode on a molecular reaction coordinate.

Quick Start

1. Build the relaxed scan with orca_scan_prepare.
2. Submit the scan stage with remote_submission or remote_submission_batch using task_name="orca_execute".
3. Inspect the returned profile and structures with analyze_orca_results.
4. Promote one TS-side guess into orca_optts_prepare.
5. Submit the OptTS refinement and summarize it again with analyze_orca_results.

Allowed tools

• orca_scan_prepare
• orca_optts_prepare
• remote_submission
• remote_submission_batch
• analyze_orca_results

Method-critical defaults

• Parameter priority: honor explicit user requirements first; otherwise choose ORCA scan and OptTS settings from the molecule class and reaction-coordinate 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_scan_prepare and orca_optts_prepare auto level resolves to r2SCAN-3c, which is intended as a practical scan/geometry/TS-search layer.
• For final reaction barriers, refine accepted TS candidates and endpoints with a higher-level hybrid/TZ-or-larger single-point stage unless the user or checked source says the scan/search level is sufficient.
• Keep the relaxed scan, OptTS refinement, frequency validation, and final single-point stages traceable to the chosen method/basis/solvation/spin level; do not mix levels silently.

Output Contract

Return:

• scan run directory
• OptTS run directory when launched
• ORCA summary path(s)