Paramus Catalog

Brain HPC Orca Scan

brain_hpc_orca_scan
requires license Potential Energy Surface brain orca

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Potential energy surface scan with ORCA

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

Example ORCA-Advanced hpc orca scan

Mapping energy landscape for conformational or reaction analysis

Prompt: “Scan the potential energy surface along a coordinate”

brain_hpc_orca_advanced_hpc_orca_scan(input_data=...)

Usage notes

  • ORCA-Advanced HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
DFTDLPNOExampleNEVPT2ORCA-Advancedadvanced calculationsbasischargeenergygeometrymultiplicityorcaquantum chemistryscan