Brain HPC Pyscf Optimize
brain_hpc_pyscf_optimize
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Geometry optimization using PySCF.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
basis |
string | yes | Parameter basis |
method |
string | yes | Parameter method |
functional |
string | yes | Parameter functional |
charge |
string | yes | Parameter charge |
Examples
Example PySCF hpc pyscf optimize
Use when needing equilibrium structures, transition state geometries, or minimum energy conformations for subsequent property calculations.
Prompt: “Optimize the geometry of ethanol at B3LYP/6-31G* level”
brain_hpc_pyscf_optimize(input_data=...)Usage notes
- PySCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
B3LYPDMRGExamplePySCFPython QCbasischargeenergy minimizationfunctionalgeometrygradientoptimizationperiodic DFTquantum chemistrystationary pointstructure optimization