Brain HPC Psi4 Comprehensive
brain_hpc_psi4_comprehensive
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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
Comprehensive Psi4 Workflow
Running complete quantum chemistry analysis with Psi4
Prompt: “Run comprehensive Psi4 analysis on my molecule”
brain_hpc_psi4_comprehensive(input_data='{"geometry": "water.xyz", "method": "B3LYP", "basis": "cc-pVDZ"}')Get PSI4 comprehensive workflow documentation
User needs to understand the PSI4 comprehensive workflow capabilities, supported calculation types, and configuration options before running quantum chemistry calculations.
Prompt: “Show me the full documentation for the PSI4 comprehensive workflow including all available options and methods”
brain_hpc_psi4_comprehensive_documentation(input_data='help')Get PSI4 comprehensive workflow examples
User wants to see practical examples of PSI4 comprehensive workflow usage including molecular geometry input, method selection, and output interpretation.
Prompt: “Show me working examples for PSI4 comprehensive quantum chemistry calculations”
brain_hpc_psi4_comprehensive_examples(input_data='examples')Get PSI4 comprehensive usage guide
User needs a structured guide on how to effectively use the PSI4 comprehensive workflow for quantum chemistry calculations, from input preparation to output analysis.
Prompt: “How do I use the PSI4 comprehensive workflow? Show me a step-by-step guide”
brain_hpc_psi4_comprehensive_usage_guide(input_data='guide')Usage notes
- Psi4 HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported