Brain HPC Psi4 Frequency
brain_hpc_psi4_frequency
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Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Molecular geometry as XYZ coordinates (one atom per line: symbol x y z) |
method |
string | yes | Quantum chemistry method (hf, mp2, b3lyp, wb97x-d, etc.) |
basis_set |
string | yes | Basis set (sto-3g, 6-31g*, cc-pvdz, aug-cc-pvtz, def2-SVP, etc.) |
charge |
integer | no | Molecular charge (default: 0) |
multiplicity |
integer | no | Spin multiplicity (default: 1, singlet) |
Examples
Calculate vibrational frequencies for water molecule
User wants to perform vibrational frequency analysis to obtain IR/Raman spectra predictions, zero-point energy corrections, or verify a geometry is a true minimum (no imaginary frequencies).
Prompt: “Calculate the vibrational frequencies of water using B3LYP/cc-pVDZ”
brain_hpc_psi4_frequency(input_data='{"molecule": "0 1\\nO 0.0 0.0 0.117\\nH 0.0 0.756 -0.469\\nH 0.0 -0.756 -0.469", "method": "b3lyp", "basis": "cc-pvdz"}')Get PSI4 frequency analysis documentation
User needs to understand the available options for vibrational frequency analysis including method compatibility, output formats, and thermodynamic property calculations.
Prompt: “Show me the documentation for PSI4 frequency calculations including all options”
brain_hpc_psi4_frequency_documentation(input_data='help')Get PSI4 frequency calculation examples
User wants practical examples of frequency calculations for different molecule types, methods, and use cases like IR spectrum prediction or transition state verification.
Prompt: “Show me working examples of PSI4 vibrational frequency calculations”
brain_hpc_psi4_frequency_examples(input_data='examples')Get PSI4 frequency analysis usage guide
User needs step-by-step guidance on performing frequency calculations, from geometry preparation through output interpretation and thermochemistry extraction.
Prompt: “How do I perform vibrational frequency analysis with PSI4? Give me a complete guide”
brain_hpc_psi4_frequency_usage_guide(input_data='guide')Usage notes
- Psi4 HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported