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.
Use this skill when the task is one ORCA molecular batch rooted in a known structure set.
orca_prepare.orca_execute_batch.analyze_orca_results.extract_optimized_molecules.orca_prepareorca_execute_batchanalyze_orca_resultsextract_optimized_moleculestask="sp" for single-point refinement only.task="opt" for geometry optimization.task="freq" or task="optfreq" when thermochemistry or vibrational validation matters.task="td" or task="nmr" only after the geometry footing is clear.analyze_orca_results.Return: