Brain HPC Orca Ts
brain_hpc_orca_ts
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Transition state 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 |
|---|---|---|---|
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
Transition State Search
Finding saddle point geometry for a chemical reaction
Prompt: “Optimize the transition state structure for SN2 reaction”
brain_hpc_orca_ts(geometry=ts_guess_xyz, charge='-1', multiplicity='1', method='B3LYP', basis='def2-SVP')Usage notes
- ORCA-Advanced HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
DFTDLPNONEVPT2SearchStateTransitionadvanced calculationsbasischargegeometrymultiplicityoptimizationorcaquantum chemistry