Brain HPC Nwchem Scf
brain_hpc_nwchem_scf
Open in the interactive browser →
Hartree-Fock SCF 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 | yes | Molecular geometry (XYZ format). Accepts aliases: xyz. |
basis |
string | no | Basis set |
charge |
integer | no | Molecular charge |
multiplicity |
integer | no | Spin multiplicity |
maxiter |
string | no | Parameter maxiter |
timeout |
string | no | Parameter timeout |
Examples
Example brain_hpc_nwchem_scf_documentation
Get full documentation for hpc.nwchem.scf.
Prompt: “Run scf documentation using nwchem”
Example brain_hpc_nwchem_scf_examples
Get working examples for hpc.nwchem.scf.
Prompt: “Run scf examples using nwchem”
Example brain_hpc_nwchem_scf_usage_guide
Get usage guide for hpc.nwchem.scf.
Prompt: “Run scf usage guide using nwchem”
Usage notes
- BRAIN Platform API: hpc.nwchem.scf_documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.nwchem.scf_examples
- BRAIN Platform API: hpc.nwchem.scf_usage_guide
documentationexamplesnwchemscf_documentationscf_examplesscf_usage_guide