Paramus Catalog

Brain HPC Orca Irc

brain_hpc_orca_irc
requires license Reaction Paths brain orca

Open in the interactive browser →

Intrinsic reaction coordinate (IRC) calculation

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

Parameters

NameTypeRequiredDescription
ts_geometry string yes Parameter ts_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 irc

Tracing the reaction path from transition state to reactants and products

Prompt: “Calculate the intrinsic reaction coordinate from a transition state”

brain_hpc_orca_advanced_hpc_orca_irc(input_data=...)

Usage notes

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