nmr-ensemble-workup

name: nmr-ensemble-workup description: Use this skill for a bounded flexible-molecule NMR workflow that requires conformer generation, xTB cleanup, ORCA NMR execution, and evidence handoff for later Boltzmann aggregation.

nmr-ensemble-workup

Overview

Use this skill when the task is one ensemble-aware molecular NMR episode.

Quick Start

1. Generate or collect the conformer ensemble.
2. Use xTB to optimize and prune the ensemble before ORCA.
3. Extract the accepted structures into a clean directory.
4. Prepare ORCA with task="nmr".
5. Submit with remote_submission or remote_submission_batch using task_name="orca_execute" and summarize with analyze_orca_results.

Allowed tools

• enumerate_molecular_conformers
• filter_conformer_ensemble
• remote_submission
• remote_submission_batch
• analyze_xtb_results
• extract_optimized_molecules
• orca_prepare
• analyze_orca_results

Method-critical defaults

• Parameter priority: honor explicit user requirements first; otherwise choose ORCA NMR settings from the molecule class and spectral 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 for task="nmr" resolves to WB97X-D4/def2-TZVP; override to an NMR-oriented basis, solvent model, or functional when the spectrum target or checked source justifies it.
• Prefer xTB/CREST followed by r2SCAN-3c for conformer cleanup or structure refinement before NMR unless the user provides a different ensemble protocol.
• Keep conformer pruning, ORCA NMR preparation, and later Boltzmann aggregation traceable to the selected charge, multiplicity, method, basis, solvation model, and retained conformer set.

Output Contract

Return:

• retained conformer directory
• ORCA NMR batch root
• ORCA summary path