Brain HPC Orca Frequency
brain_hpc_orca_frequency
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This tool wraps the orca package, which requires a valid third-party license. Availability depends on your Paramus deployment and license entitlements.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Optimized molecular geometry in XYZ format |
charge |
integer | no | Molecular charge (default: 0) |
multiplicity |
integer | no | Spin multiplicity 2S+1 (default: 1) |
method |
string | no | QM method (default: B3LYP) |
basis_set |
string | no | Basis set (default: def2-SVP) |
temperature |
number | no | Temperature in Kelvin for thermochemistry (default: 298.15) |
Examples
Calculate vibrational frequencies
User has an optimized molecular geometry and wants to compute IR spectrum, verify it's a minimum (no imaginary frequencies), and obtain thermochemical data.
Prompt: “Calculate vibrational frequencies and thermochemical properties at 298 K for my optimized molecule.”
brain_hpc_orca_frequency(geometry=optimized_xyz, method='B3LYP', basis='def2-SVP', temperature=298.15)Example brain_hpc_orca_frequency_documentation
Get full documentation for hpc.orca.frequency.
Prompt: “Run frequency documentation using orca”
Example brain_hpc_orca_frequency_examples
Get working examples for hpc.orca.frequency calculations.
Prompt: “Run frequency examples using orca”
Example brain_hpc_orca_frequency_usage_guide
Get usage guide for hpc.orca.frequency.
Prompt: “Run frequency usage guide using orca”
Usage notes
- Run on optimized geometry (after brain_hpc_orca_optimize)
- Imaginary frequencies indicate transition state or saddle point
- Returns ZPE, enthalpy, entropy, Gibbs free energy
- BRAIN Platform API: hpc.orca.frequency_documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.orca.frequency_examples
- BRAIN Platform API: hpc.orca.frequency_usage_guide