Brain HPC Pyscf Mp2
brain_hpc_pyscf_mp2
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Run a PySCF MP2 calculation. Computes second-order perturbation theory correlation energy on top of a Hartree-Fock reference for improved energetics.
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. |
frozen_core |
boolean | no | Freeze core electrons in MP2 correlation (default: true). Set false for all-electron correlation. |
Examples
Example PySCF hpc pyscf mp2
Use for post-Hartree-Fock calculations needing dynamic correlation, dispersion interactions, and improved energetics over HF at reasonable computational cost.
Prompt: “Calculate MP2 correlation energy for methane”
brain_hpc_pyscf_mp2(input_data=...)Example brain_hpc_pyscf_mp2_documentation
Documentation
Prompt: “Run documentation using pyscf”
Example brain_hpc_pyscf_mp2_examples
Examples
Prompt: “Run examples using pyscf”
Example brain_hpc_pyscf_mp2_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.mp2.documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.pyscf.mp2.examples
- BRAIN Platform API: hpc.pyscf.mp2.usage_guide
DMRGExampleHOMOLUMOPySCFPython QCbandgapbasiscalculationcalculationschargecoreelectron densityenergyfrozengeometrymolecular orbitalmp2periodic DFTpyscfquantum chemistryspinusage_guide