Brain HPC Pyscf DFT
brain_hpc_pyscf_dft
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Run a PySCF Density Functional Theory (DFT) calculation. Computes electronic energy, orbital energies, and molecular properties using a chosen exchange-correlation functional.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | XYZ coordinates, one atom per line: symbol x y z (Angstrom). Example: O 0.0 0.0 0.1173 H 0.0 0.7572 -0.4692 H 0.0 -0.7572 -0.4692 |
basis |
string | yes | Basis set name: sto-3g, 6-31g*, cc-pVDZ, cc-pVTZ, def2-SVP, def2-TZVP, aug-cc-pVDZ |
functional |
string | yes | DFT exchange-correlation functional: B3LYP, PBE, PBE0, M06-2X, wB97X-D, CAM-B3LYP |
charge |
integer | no | Molecular charge (default: 0) |
spin |
integer | no | Number of unpaired electrons (default: 0). PySCF uses spin = 2S, not multiplicity. |
Examples
DFT Energy Calculation
Use for efficient electronic structure calculations balancing accuracy and computational cost, suitable for organic molecules, reaction energies, and molecular properties.
Prompt: “Run a B3LYP DFT calculation on benzene with 6-31G* basis”
brain_hpc_pyscf_dft(geometry='benzene.xyz', basis='6-31G*', functional='B3LYP', charge='0', spin='0')Usage notes
- PySCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
B3LYPCalculationDMRGDensityEnergyHOMOLUMOPySCFPython QCbandgapbasischargedftelectron densityfunctionalgeometrymolecular orbitalperiodic DFTquantum chemistryspin