Brain HPC Multiwfn Orbital Nao
brain_hpc_multiwfn_orbital_nao
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Perform Natural Atomic Orbital (NAO) analysis on molecular orbitals.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
input_data |
string | yes | Input data for calculation |
Examples
Natural Atomic Orbital Analysis
User wants to analyze molecular orbitals using NAO decomposition
Prompt: “Perform Natural Atomic Orbital analysis on my molecule”
brain_hpc_multiwfn_orbital_nao(input_data='molecule.fchk')Get NAO Analysis Documentation
User needs documentation on Natural Atomic Orbital analysis theory
Prompt: “Get the full documentation for NAO analysis in Multiwfn”
brain_hpc_multiwfn_orbital_nao_documentation(input_data='help')Get NAO Analysis Examples
User wants practical examples of Natural Atomic Orbital analysis
Prompt: “Show me examples of NAO analysis calculations”
brain_hpc_multiwfn_orbital_nao_examples(input_data='examples')Get NAO Analysis Usage Guide
User needs step-by-step instructions for Natural Atomic Orbital analysis
Prompt: “Show me the usage guide for Multiwfn NAO analysis”
brain_hpc_multiwfn_orbital_nao_usage_guide(input_data='guide')Usage notes
- Multiwfn HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
AIMAtomicELFExamplesHirshfeldMullikenMultiwfnNBONCINaturalatomic chargescharge distributionmolecularmultiwfnnaoorbitalpopulation analysiswavefunction analysis