Brain HPC Orca Single Point
brain_hpc_orca_single_point
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Run ORCA single point energy calculation. Computes electronic energy, molecular orbitals, and properties at a fixed geometry using DFT, HF, MP2, or CCSD methods.
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 | Molecular geometry in XYZ format or Z-matrix |
charge |
integer | no | Molecular charge (default: 0) |
multiplicity |
integer | no | Spin multiplicity 2S+1 (default: 1) |
method |
string | no | QM method: B3LYP, MP2, CCSD, HF, etc. (default: B3LYP) |
basis_set |
string | no | Basis set: def2-SVP, def2-TZVP, cc-pVDZ, etc. (default: def2-SVP) |
Examples
Water single point energy
Computing electronic energy for a small molecule at DFT level
Prompt: “Calculate single point energy of water with B3LYP”
brain_hpc_orca_single_point(geometry="3\n\nO 0.0 0.0 0.0\nH 0.96 0.0 0.0\nH -0.24 0.93 0.0", method="B3LYP", basis="def2-SVP")High-level calculation
Performing high-accuracy coupled cluster energy calculation
Prompt: “Run CCSD calculation with cc-pVTZ basis”
brain_hpc_orca_single_point(geometry=xyz_data, method="CCSD", basis="cc-pVTZ")Example brain_hpc_orca_single_point_documentation
Get full documentation for hpc.orca.single_point.
Prompt: “Run single point documentation using orca”
Example brain_hpc_orca_single_point_examples
Get working examples for hpc.orca.single_point calculations.
Prompt: “Run single point examples using orca”
Example brain_hpc_orca_single_point_usage_guide
Get usage guide for hpc.orca.single_point.
Prompt: “Run single point usage guide using orca”
Usage notes
- ORCA v2.0.0 Layer 3 architecture
- GPU-accelerated for larger systems
- Supports DFT, HF, MP2, CCSD(T) methods
- Docker container: paramus/orca:latest
- BRAIN Platform API: hpc.orca.single_point_documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.orca.single_point_examples
- BRAIN Platform API: hpc.orca.single_point_usage_guide
Related tools
B3LYPCCSDDFTHigh-levelMP2ORCATDDFTWaterbasiscalculationchargeelectronicenergyexcited statesgeometrymolecularmultiplicityorcapointquantum chemistrysingle_point_documentationsingle_point_examplessingle_point_usage_guide