Brain HPC Orca Neb
brain_hpc_orca_neb
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Nudged elastic band (NEB) reaction path optimization
This tool wraps the orca package, which requires a valid third-party license. Availability depends on your Paramus deployment and license entitlements.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
initial_geometry |
string | yes | Parameter initial_geometry |
final_geometry |
string | yes | Parameter final_geometry |
charge |
string | yes | Parameter charge |
multiplicity |
string | yes | Parameter multiplicity |
method |
string | yes | Parameter method |
Examples
Example ORCA-Advanced hpc orca neb
Optimizing minimum energy pathway for a chemical reaction
Prompt: “Find the reaction path between reactant and product”
brain_hpc_orca_advanced_hpc_orca_neb(input_data=...)Usage notes
- ORCA-Advanced HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
DFTDLPNOExampleNEVPT2ORCA-Advancedadvanced calculationschargefinalgeometrymultiplicityneboptimizationorcaquantum chemistry