Brain HPC Pyscf Geomopt
brain_hpc_pyscf_geomopt
Open in the interactive browser →
Run PySCF geometry optimization (Layer 3).
Preview. This tool is available but has not yet completed Paramus output verification. Treat results as provisional.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
method |
string | no | Parameter method |
charge |
number | no | Parameter charge |
multiplicity |
number | no | Parameter multiplicity |
spin |
string | no | Parameter spin |
max_steps |
number | no | Parameter max_steps |
atoms |
string | yes | Parameter atoms |
geometry |
string | yes | Parameter geometry |
basis |
string | yes | Parameter basis |
basis_set |
string | no | Parameter basis_set |
Examples
PYSCF Geomopt
Run PySCF geometry optimization (Layer 3).
Prompt: “Run geomopt with pyscf”
brain_hpc_pyscf_geomopt(input=...)Usage notes
- PYSCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
atomsbasisbasis_setchargegeometrygeomoptmax_stepsmultiplicitypyscfspin