submit_irc_workflow
Submit an Intrinsic Reaction Coordinate workflow to analyze reaction pathways using computational chemistry methods.
Instructions
Submits an Intrinsic Reaction Coordinate (IRC) workflow to the API.
Args: initial_molecule: SMILES string for IRC calculation method: Computational method for IRC. Options: 'uma_m_omol', 'gfn2_xtb', 'r2scan_3c' preopt: Whether to pre-optimize the transition state before IRC step_size: Step size for IRC path tracing in Bohr (typically 0.03-0.1) max_irc_steps: Maximum number of IRC steps in each direction from TS name: Workflow name for identification and tracking folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder. max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Returns: Workflow object representing the submitted IRC workflow
Example: # HNCO + H₂O IRC result = submit_irc_workflow( initial_molecule="N=C([O-])[OH2+]", name="HNCO + H₂O - IRC", preopt=False )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string for IRC calculation | |
| method | No | Computational method for IRC (e.g., 'uma_m_omol', 'gfn2_xtb', 'r2scan_3c') | uma_m_omol |
| preopt | No | Whether to pre-optimize the transition state before IRC step | |
| step_size | No | Step size for IRC path tracing in Bohr (typically 0.03-0.1) | |
| max_irc_steps | No | Maximum number of IRC steps in each direction from TS | |
| name | No | Workflow name for identification and tracking | IRC 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 |