Brain HPC Orca Goat
brain_hpc_orca_goat
Open in the interactive browser →
Geometry Optimization with Automated Techniques (GOAT)
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 |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
charge |
string | yes | Parameter charge |
multiplicity |
string | yes | Parameter multiplicity |
method |
string | yes | Parameter method |
basis_set |
string | yes | Parameter basis |
Examples
GOAT Automated Optimization
Using automated techniques for robust geometry optimization
Prompt: “Run automated geometry optimization with GOAT”
brain_hpc_orca_goat(geometry=xyz_data, charge='0', multiplicity='1', method='B3LYP', basis='def2-SVP')Usage notes
- ORCA-Advanced HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
AutomatedDFTDLPNONEVPT2advanced calculationsbasischargegeometrygoatmultiplicityoptimizationorcaquantum chemistry