q734738781/orca-optfreq-thermochemistry

orca-optfreq-thermochemistry

Overview

Use this skill when the task is one ORCA molecular batch rooted in a known structure set.

Quick Start

1. Prepare the batch with orca_prepare.
2. Submit the prepared ORCA stage with remote_submission or remote_submission_batch using task_name="orca_execute".
3. Close the loop with analyze_orca_results.
4. If a downstream stage needs only the accepted optimized geometries, collect them with extract_optimized_molecules.

Allowed tools

• orca_prepare
• remote_submission
• remote_submission_batch
• analyze_orca_results
• extract_optimized_molecules

Workflow

1. Keep the ORCA task explicit

• Use task="sp" for single-point refinement only.
• Use task="opt" for geometry optimization.
• Use task="freq" or task="optfreq" when thermochemistry or vibrational validation matters.
• Use task="td" or task="nmr" only after the geometry footing is clear.

2. Do not mix preparation and acceptance

• Submission success is not the same thing as a chemically acceptable result.
• Always report convergence state, final structure path, and any imaginary-frequency count from analyze_orca_results.

Output Contract

Return:

• ORCA batch root
• ORCA summary path
• extracted optimized-structure directory when generated