Brain HPC Pyscf NMR
brain_hpc_pyscf_nmr
Open in the interactive browser →
PYSCF Nmr.
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 |
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 Nmr
PYSCF Nmr.
Prompt: “Run nmr with pyscf”
brain_hpc_pyscf_nmr(input=...)Usage notes
- PYSCF HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
atomsbasischargegeometrynmrpyscfspin