Brain HPC Multiwfn Nto
brain_hpc_multiwfn_nto
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Perform Natural Transition Orbital (NTO) analysis for excited states.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
input_data |
string | yes | Input data for calculation |
Examples
Natural Transition Orbital Analysis
User wants to analyze electronic excitations using NTO method
Prompt: “Perform NTO analysis on my TDDFT calculation to visualize electronic transitions”
brain_hpc_multiwfn_nto(input_data='tddft_output.fchk')Get NTO Analysis Documentation
User needs comprehensive documentation on Natural Transition Orbital analysis theory
Prompt: “Get the full documentation for NTO analysis in Multiwfn”
brain_hpc_multiwfn_nto_documentation(input_data='help')Get NTO Analysis Examples
User wants practical examples of Natural Transition Orbital analysis
Prompt: “Show me examples of NTO analysis calculations”
brain_hpc_multiwfn_nto_examples(input_data='examples')Get NTO Analysis Usage Guide
User needs step-by-step instructions for Natural Transition Orbital analysis
Prompt: “Show me the usage guide for Multiwfn NTO analysis”
brain_hpc_multiwfn_nto_usage_guide(input_data='guide')Usage notes
- Multiwfn HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
AIMELFExamplesNCINaturalOrbitalTransitioncalculationelectronicmultiwfnntopopulation analysiswavefunction analysis