Brain HPC Nwchem DFT
brain_hpc_nwchem_dft
Open in the interactive browser →
DFT calculation with NWChem.
Preview. This tool is available but has not yet completed Paramus output verification. Treat results as provisional.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | no | Molecular geometry (XYZ format) |
functional |
string | no | DFT functional (B3LYP, PBE, etc.) |
basis |
string | no | Basis set |
charge |
string | no | Parameter charge |
multiplicity |
string | no | Parameter multiplicity |
grid |
string | no | Parameter grid |
timeout |
string | no | Parameter timeout |
Examples
Example brain_hpc_nwchem_dft_documentation
Get full documentation for hpc.nwchem.dft.
Prompt: “Run dft documentation using nwchem”
Example brain_hpc_nwchem_dft_examples
Get working examples for hpc.nwchem.dft.
Prompt: “Run dft examples using nwchem”
Example brain_hpc_nwchem_dft_usage_guide
Get usage guide for hpc.nwchem.dft.
Prompt: “Run dft usage guide using nwchem”
Usage notes
- BRAIN Platform API: hpc.nwchem.dft_documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.nwchem.dft_examples
- BRAIN Platform API: hpc.nwchem.dft_usage_guide
dft_documentationdft_examplesdft_usage_guidedocumentationexamplesnwchem