Cloud Rowan Basic Calculation
cloud_rowan_basic_calculation
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Run an energy / optimization / frequency calculation on a molecule via Rowan.
Preview. This tool is available but has not yet completed Paramus output verification. Treat results as provisional.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
smiles |
string | yes | Molecule SMILES |
tasks |
array | no | Tasks (default ['energy']) |
method |
string | no | Method (default gfn2_xtb) |
engine |
string | no | Engine (default xtb) |
name |
string | no | Workflow name |
Examples
GFN2-xTB energy of methyl acetate
Prompt: “Compute the GFN2-xTB energy of methyl acetate.”
Usage notes
- REQUIRES API KEY: rowan_api_key in Paramus settings.
GFN2-xTBacetatebasiccalculationcloudenergyenginemethyloptimizationrowansmilestasks