Brain HPC Pyscf Ccsd
brain_hpc_pyscf_ccsd
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Coupled Cluster Singles and Doubles (CCSD) calculation.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
basis |
string | yes | Parameter basis |
charge |
string | yes | Parameter charge |
spin |
string | yes | Parameter spin |
frozen_core |
string | yes | Parameter frozen_core |
Examples
Example PySCF hpc pyscf ccsd
Use for high-accuracy correlation energy calculations, benchmark energies, and systems where MP2 accuracy is insufficient.
Prompt: “Calculate the CCSD energy of water with cc-pVDZ basis”
brain_hpc_pyscf_ccsd(input_data=...)Example brain_hpc_pyscf_ccsd_documentation
Documentation
Prompt: “Run documentation using pyscf”
Example brain_hpc_pyscf_ccsd_examples
Examples
Prompt: “Run examples using pyscf”
Example brain_hpc_pyscf_ccsd_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.ccsd.documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.pyscf.ccsd.examples
- BRAIN Platform API: hpc.pyscf.ccsd.usage_guide
DMRGExampleHOMOLUMOPySCFPython QCbandgapbasiscalculationcalculationsccsdchargecoreelectron densityenergyfrozengeometrymolecular orbitalperiodic DFTpyscfquantum chemistryspinusage_guide