Paramus Catalog

Brain HPC Orca Neb Ts

brain_hpc_orca_neb_ts
requires license Reaction Paths brain orca

Open in the interactive browser →

NEB with transition state optimization at the saddle point

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

Parameters

NameTypeRequiredDescription
initial_geometry string yes Parameter initial_geometry
final_geometry string yes Parameter final_geometry
charge string yes Parameter charge
multiplicity string yes Parameter multiplicity
method string yes Parameter method

Examples

Example ORCA-Advanced hpc orca neb ts

Locating transition state geometry along reaction coordinate

Prompt: “Find the transition state using NEB-TS”

brain_hpc_orca_advanced_hpc_orca_neb_ts(input_data=...)

Usage notes

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