Paramus Catalog

Brain HPC Orca Ci Opt

brain_hpc_orca_ci_opt
requires license Transition States brain orca

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Conical intersection (CI) optimization

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
ground_state_multiplicity string yes Parameter ground_state_multiplicity
excited_state_multiplicity string yes Parameter excited_state_multiplicity
charge string yes Parameter charge
method string yes Parameter method

Examples

Example ORCA-Advanced hpc orca ci opt

Finding the crossing point between ground and excited states

Prompt: “Optimize a conical intersection geometry”

brain_hpc_orca_advanced_hpc_orca_ci_opt(input_data=...)

Usage notes

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