submit_basic_calculation_workflow
Submit quantum chemistry calculations for molecules to compute energies, optimize geometries, and perform fundamental computational tasks using configurable methods and engines.
Instructions
Submit a basic calculation workflow using Rowan v2 API.
Performs fundamental quantum chemistry calculations with configurable methods and computational tasks. Returns a workflow object for tracking progress.
Examples: # Isoprene Energy result = submit_basic_calculation_workflow( initial_molecule="CC(=C)C=C", method="uma_m_omol", tasks='["energy"]', engine="omol25", name="Isoprene Energy" )
# Constrained Butane
result = submit_basic_calculation_workflow(
initial_molecule="CCCC",
method="gfn2_xtb",
tasks='["optimize"]',
engine="xtb",
name="Constrained Butane"
)
# Aspirin optimization
result = submit_basic_calculation_workflow(
initial_molecule="CC(=O)Oc1ccccc1C(=O)O",
method="uma_m_omol",
tasks='["optimize"]',
engine="omol25",
name="Aspirin Optimization"
)Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string or molecule JSON for quantum chemistry calculation | |
| method | No | Computational method (e.g., 'gfn2-xtb', 'uma_m_omol', 'b3lyp-d3bj') | uma_m_omol |
| tasks | No | JSON array or comma-separated list of tasks (e.g., '["optimize"]', 'optimize, frequencies') | |
| engine | No | Computational engine: 'omol25', 'xtb', 'psi4' | omol25 |
| name | No | Workflow name for identification and tracking | Basic Calculation Workflow |
| folder_uuid | No | UUID of folder to organize this workflow. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend on this calculation. 0 for no limit |