Brain HPC Pyscf Casscf
brain_hpc_pyscf_casscf
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Complete Active Space Self-Consistent Field (CASSCF) 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 |
ncas |
string | yes | Parameter ncas |
Examples
CASSCF Multireference Calculation
Use for multi-reference systems requiring static correlation, excited states, bond breaking, and transition metal complexes where single-reference methods fail.
Prompt: “Run a CASSCF calculation for the excited states of ethylene”
brain_hpc_pyscf_casscf(geometry='ethylene.xyz', basis='cc-pVDZ', charge='0', spin='0', ncas='4')Example brain_hpc_pyscf_casscf_documentation
Documentation
Prompt: “Run documentation using pyscf”
Example brain_hpc_pyscf_casscf_examples
Examples
Prompt: “Run examples using pyscf”
Example brain_hpc_pyscf_casscf_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.casscf.documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.pyscf.casscf.examples
- BRAIN Platform API: hpc.pyscf.casscf.usage_guide
CASSCFCalculationDMRGHOMOLUMOMultireferencePySCFPython QCbandgapbasiscalculationscasscfchargeelectron densitygeometrymolecular orbitalncasperiodic DFTpyscfquantum chemistryspinusage_guidewavefunction