orca-optfreq-thermochemistry

name: orca-optfreq-thermochemistry description: Use this skill for bounded ORCA molecular optimization, frequency, opt+freq thermochemistry, TDDFT, or NMR preparation/execution/analysis after the molecular structure set is already chosen.

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.

Method-critical defaults

• Parameter priority: honor explicit user requirements first; otherwise choose ORCA method, basis, dispersion, solvation, charge, spin, and tightness from the molecule class and task 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_prepare auto level is workflow-layered: opt, freq, and optfreq resolve to r2SCAN-3c with no separate basis keyword; sp, td, and nmr resolve to WB97X-D4/def2-TZVP.
• Prefer r2SCAN-3c for large-molecule initial optimization, conformer screening/refinement, frequency or thermal-correction stages tied to the optimized geometry, and noncovalent-complex structures unless the user or checked source indicates a different level.
• For final reaction barriers, comparison-sensitive relative energies, charge-transfer/long-range interaction cases, and excited states, add a higher-level hybrid/TZ-or-larger single-point/property stage rather than treating r2SCAN-3c as the final evidence by default.
• For publication-facing final energies, consider a hybrid/TZ-or-larger single point or a DLPNO-CCSD(T)-style calibration stage when system size and task objective justify it.
• For transition-metal complexes, r2SCAN-3c is an acceptable quick optimization trial, but benchmark or cross-check the level before using it as final evidence.

Output Contract

Return:

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