submit_multistage_opt_workflow
Submit a multi-stage optimization workflow to refine molecular geometries through sequential calculations with increasing accuracy. Handles complex molecules, transition states, and solvent environments.
Instructions
Submit a multi-stage optimization workflow for sequential geometry refinement.
Args: initial_molecule: SMILES string representing the molecule xtb_preopt: Pre-optimize with xTB before main stages (default: False) transition_state: Optimize to a transition state instead of minimum (default: False) frequencies: Calculate vibrational frequencies after optimization (default: False) solvent: Solvent environment, name or SMILES (default: empty for gas phase) 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.
Multi-stage optimization uses sequential calculations with increasing accuracy to efficiently find high-quality optimized geometries. This is particularly useful for:
Large or complex molecules
Transition state searches
High-accuracy geometry requirements
Systems where initial geometry is poor
Returns: Workflow object representing the submitted workflow
Examples: # Basic multi-stage optimization result = submit_multistage_opt_workflow( initial_molecule="CC(=O)O", name="Acetic acid optimization" )
# High-accuracy optimization with frequencies
result = submit_multistage_opt_workflow(
initial_molecule="c1ccccc1",
frequencies=True,
name="Benzene with frequencies"
)
# Transition state optimization with xTB pre-optimization
result = submit_multistage_opt_workflow(
initial_molecule="CC=CC",
transition_state=True,
xtb_preopt=True,
name="Butene rotation TS"
)
# Solvated molecule optimization
result = submit_multistage_opt_workflow(
initial_molecule="CN1C=NC2=C1C(=O)N(C(=O)N2C)C",
solvent="water",
frequencies=True,
name="Caffeine in water"
)
# Fast screening optimization
result = submit_multistage_opt_workflow(
initial_molecule="CCCCCCCCCC",
xtb_preopt=True,
name="Decane quick opt"
)Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule for multi-stage optimization | |
| xtb_preopt | No | Whether to pre-optimize with xTB before main optimization stages | |
| transition_state | No | Whether this is a transition state optimization | |
| frequencies | No | Whether to calculate vibrational frequencies after optimization | |
| solvent | No | Solvent environment for calculations (name or SMILES). Empty string for gas phase | |
| name | No | Workflow name for identification and tracking | Multi-Stage Optimization 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 |