Paramus Catalog

Brain HPC Orca Mecp

brain_hpc_orca_mecp
requires license Transition States brain orca

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Minimum energy crossing point (MECP) between two states

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
state1_charge string yes Parameter state1_charge
state1_multiplicity string yes Parameter state1_multiplicity
state2_charge string yes Parameter state2_charge
state2_multiplicity string yes Parameter state2_multiplicity

Examples

Example ORCA-Advanced hpc orca mecp

Locating spin-crossover geometry for transition metal complexes

Prompt: “Find the minimum energy crossing point between two spin states”

brain_hpc_orca_advanced_hpc_orca_mecp(input_data=...)

Usage notes

  • ORCA-Advanced HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
DFTDLPNOExampleNEVPT2ORCA-Advancedadvanced calculationschargeenergygeometrymecpmultiplicityorcaquantum chemistrystate1state2