Brain HPC Nwchem Ccsd
brain_hpc_nwchem_ccsd
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Coupled cluster CCSD/CCSD(T) 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) |
basis |
string | no | Basis set (cc-pVDZ recommended) |
include_triples |
boolean | no | Include perturbative triples |
charge |
string | no | Parameter charge |
multiplicity |
string | no | Parameter multiplicity |
frozen_core |
string | no | Parameter frozen_core |
timeout |
string | no | Parameter timeout |
Examples
Example brain_hpc_nwchem_ccsd_documentation
Get full documentation for hpc.nwchem.ccsd.
Prompt: “Run ccsd documentation using nwchem”
Example brain_hpc_nwchem_ccsd_examples
Get working examples for hpc.nwchem.ccsd.
Prompt: “Run ccsd examples using nwchem”
Example brain_hpc_nwchem_ccsd_usage_guide
Get usage guide for hpc.nwchem.ccsd.
Prompt: “Run ccsd usage guide using nwchem”
Usage notes
- BRAIN Platform API: hpc.nwchem.ccsd_documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.nwchem.ccsd_examples
- BRAIN Platform API: hpc.nwchem.ccsd_usage_guide
ccsd_documentationccsd_examplesccsd_usage_guidedocumentationexamplesnwchem