Brain HPC Nwchem Mp2
brain_hpc_nwchem_mp2
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MP2 perturbation theory 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) |
frozen_core |
boolean | no | Freeze core electrons |
charge |
string | no | Parameter charge |
multiplicity |
string | no | Parameter multiplicity |
timeout |
string | no | Parameter timeout |
Examples
Example brain_hpc_nwchem_mp2_documentation
Get full documentation for hpc.nwchem.mp2.
Prompt: “Run mp2 documentation using nwchem”
Example brain_hpc_nwchem_mp2_examples
Get working examples for hpc.nwchem.mp2.
Prompt: “Run mp2 examples using nwchem”
Example brain_hpc_nwchem_mp2_usage_guide
Get usage guide for hpc.nwchem.mp2.
Prompt: “Run mp2 usage guide using nwchem”
Usage notes
- BRAIN Platform API: hpc.nwchem.mp2_documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.nwchem.mp2_examples
- BRAIN Platform API: hpc.nwchem.mp2_usage_guide
documentationexamplesmp2_documentationmp2_examplesmp2_usage_guidenwchem