Brain HPC Psi4 Single Point
brain_hpc_psi4_single_point
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Run PSI4 single point energy calculation (Layer 3).
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, ccsd, ccsd(t), 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
Water HF/STO-3G Single Point
Computing electronic energy at a fixed geometry
Prompt: “Calculate single point energy of water with Psi4 using HF/STO-3G”
Get Psi4 Single Point Documentation
User needs documentation on Psi4 single point calculations
Prompt: “Get the full documentation for Psi4 single point calculations”
brain_hpc_psi4_single_point_documentation(input_data='help')Get Psi4 Single Point Examples
User wants practical examples of Psi4 energy calculations
Prompt: “Show me examples of Psi4 single point calculations”
brain_hpc_psi4_single_point_examples(input_data='examples')Get Psi4 Single Point Usage Guide
User needs step-by-step instructions for Psi4 energy calculations
Prompt: “Show me the usage guide for Psi4 single point calculations”
brain_hpc_psi4_single_point_usage_guide(input_data='guide')Usage notes
- Psi4 HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
DFTEnergyExamplesPsi4SCFab initiocalculationenergypointquantum chemistrysinglewavefunction