Paramus Catalog

Brain HPC Orca Compound

brain_hpc_orca_compound
requires license Advanced Workflows brain orca

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Compound job with multiple calculation steps

This tool wraps the orca package, which requires a valid third-party license. Availability depends on your Paramus deployment and license entitlements.

Parameters

NameTypeRequiredDescription
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

Multi-Step Compound Calculation

Performing sequential optimization followed by frequency analysis

Prompt: “Run a multi-step compound calculation”

brain_hpc_orca_compound(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
CalculationDFTDLPNOMulti-StepNEVPT2advanced calculationsbasischargecompoundgeometrymultiplicityorcaquantum chemistry