Brain HPC Pyscf B3lyp
brain_hpc_pyscf_b3lyp
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PYSCF B3lyp.
Preview. This tool is available but has not yet completed Paramus output verification. Treat results as provisional.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
basis |
string | no | Parameter basis |
charge |
number | no | Parameter charge |
spin |
number | no | Parameter spin |
atoms |
string | yes | Parameter atoms |
geometry |
string | yes | Parameter geometry |
Examples
PYSCF B3lyp
PYSCF B3lyp.
Prompt: “Run b3lyp with pyscf”
brain_hpc_pyscf_b3lyp(input=...)Usage notes
- PYSCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
atomsb3lypbasischargegeometrypyscfspin