Brain HPC Orca Comprehensive
brain_hpc_orca_comprehensive
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Run ORCA comprehensive workflow: single point + geometry optimization + frequency analysis. Complete computational chemistry workflow in one call.
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 | Initial molecular geometry in XYZ format |
charge |
integer | no | Molecular charge (default: 0) |
multiplicity |
integer | no | Spin multiplicity (default: 1) |
method |
string | no | QM method (default: B3LYP) |
basis_set |
string | no | Basis set (default: def2-SVP) |
skip_optimization |
boolean | no | Skip geometry optimization step |
skip_frequency |
boolean | no | Skip frequency calculation step |
Examples
Full Workflow for Ethanol
Performing complete quantum chemistry analysis including optimization and frequencies
Prompt: “Run complete quantum chemistry workflow for ethanol”
brain_hpc_orca_comprehensive(geometry=ethanol_xyz, method='B3LYP', basis='def2-TZVP')Example brain_hpc_orca_comprehensive_documentation
Get full documentation for hpc.orca.comprehensive.
Prompt: “Run comprehensive documentation using orca”
Example brain_hpc_orca_comprehensive_examples
Get working examples for hpc.orca.comprehensive calculations.
Prompt: “Run comprehensive examples using orca”
Example brain_hpc_orca_comprehensive_usage_guide
Get usage guide for hpc.orca.comprehensive.
Prompt: “Run comprehensive usage guide using orca”
Usage notes
- Layer 4 comprehensive workflow
- Combines SPE + optimization + frequency in sequence
- Use skip_* parameters to customize workflow
- BRAIN Platform API: hpc.orca.comprehensive_documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.orca.comprehensive_examples
- BRAIN Platform API: hpc.orca.comprehensive_usage_guide
Related tools
DFTEthanolFullORCATDDFTWorkflowbasischargecomprehensivecomprehensive_documentationcomprehensive_examplescomprehensive_usage_guideexcited statesfrequencygeometrymultiplicityoptimizationorcaquantum chemistryskipspectroscopy