Brain HPC Pyscf Rhf
brain_hpc_pyscf_rhf
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Run a PySCF Restricted Hartree-Fock (RHF) calculation. Computes SCF wavefunction, total energy, orbital energies (HOMO/LUMO), and molecular orbital coefficients.
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 |
charge |
integer | no | Molecular charge (default: 0) |
spin |
integer | no | Number of unpaired electrons (default: 0). PySCF uses spin = 2S, not multiplicity. |
convergence |
number | no | SCF convergence threshold in Hartree (default: 1e-9). Tighter values improve accuracy at higher cost. |
Examples
Hartree-Fock Calculation
Use as a starting point for correlated calculations, for qualitative molecular orbital analysis, or when mean-field approximation is appropriate.
Prompt: “Run a Hartree-Fock calculation on water molecule”
brain_hpc_pyscf_rhf(geometry='water.xyz', basis='cc-pVDZ', charge='0', spin='0', convergence='1e-8')Example brain_hpc_pyscf_rhf_documentation
Documentation
Prompt: “Run documentation using pyscf”
Example brain_hpc_pyscf_rhf_examples
Examples
Prompt: “Run examples using pyscf”
Example brain_hpc_pyscf_rhf_usage_guide
Usage Guide
Prompt: “Run usage guide using pyscf”
Usage notes
- PySCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
- BRAIN Platform API: hpc.pyscf.rhf.documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.pyscf.rhf.examples
- BRAIN Platform API: hpc.pyscf.rhf.usage_guide
CalculationDMRGHOMOHartree-FockLUMOPySCFPython QCbandgapbasiscalculationschargeconvergenceelectron densitygeometrymolecular orbitalperiodic DFTpyscfquantum chemistryrhfspinusage_guidewavefunction