submit_spin_states_workflow
Calculate energies for different spin multiplicities of molecules to analyze transition metal complexes, radical species, and magnetic properties.
Instructions
Submit a spin states workflow to calculate energies of different spin multiplicities.
FORMATTING NOTES (for MCP Inspector):
initial_molecule: Plain SMILES string (e.g., CCO, O=O)
states: JSON array without outer quotes (e.g., [[0,1], [0,3]])
Args: initial_molecule: SMILES string representing the molecule states: JSON array of [charge, multiplicity] pairs to calculate Multiplicity = 2S + 1 where S is total spin - Singlet (S=0): multiplicity = 1 (paired electrons) - Doublet (S=1/2): multiplicity = 2 (one unpaired electron) - Triplet (S=1): multiplicity = 3 (two unpaired electrons) - Quartet (S=3/2): multiplicity = 4 (three unpaired electrons) - Quintet (S=2): multiplicity = 5 (four unpaired electrons) 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.
Spin state calculations are essential for understanding:
Transition metal complexes and coordination chemistry
Radical species and open-shell molecules
Magnetic properties and spin crossover
Reaction mechanisms involving spin forbidden transitions
Returns: Workflow object representing the submitted workflow
Examples (MCP Inspector format): # Compare singlet and triplet states for oxygen initial_molecule: O=O states: [[0,1], [0,3]] name: O2 spin states
# Ethanol singlet and triplet (simple test)
initial_molecule: CCO
states: [[0,1], [0,3]]
name: Ethanol spin states
# Methylene carbene singlet and triplet
initial_molecule: [CH2]
states: [[0,1], [0,3]]
name: Methylene spin states
# Iron complex with multiple spin states
initial_molecule: [Fe+2]
states: [[2,1], [2,3], [2,5]]
solvent: water
name: Fe2+ aqueous spin statesInput Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule for spin state calculations | |
| states | Yes | JSON array of [charge, multiplicity] pairs. Format: [[0,1], [0,3]] (no outer quotes) | |
| solvent | No | Solvent environment for calculations (name or SMILES). Empty string for gas phase | |
| name | No | Workflow name for identification and tracking | Spin States 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 |