Paramus Catalog

Brain HPC Orca Optimize

brain_hpc_orca_optimize
requires license Geometry Optimization brain orca

Open in the interactive browser →

Run ORCA geometry optimization. Finds the minimum energy molecular structure using gradient-based optimization with various QM methods.

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 Initial molecular geometry in XYZ format
charge integer no Molecular charge (default: 0)
multiplicity integer no Spin multiplicity 2S+1 (default: 1)
method string no QM method: B3LYP, MP2, etc. (default: B3LYP)
basis_set string no Basis set (default: def2-SVP)
max_iterations integer no Maximum optimization steps (default: 100)

Examples

Optimize benzene geometry

User wants to find the minimum energy structure of benzene using DFT with a triple-zeta basis set for accurate geometry.

Prompt: “Optimize the geometry of benzene using B3LYP/def2-TZVP level of theory.”

brain_hpc_orca_optimize(geometry=benzene_xyz, method='B3LYP', basis='def2-TZVP', charge=0, multiplicity=1)

Example brain_hpc_orca_optimize_documentation

Get full documentation for hpc.orca.optimize.

Prompt: “Run optimize documentation using orca”

Example brain_hpc_orca_optimize_examples

Get working examples for hpc.orca.optimize calculations.

Prompt: “Run optimize examples using orca”

Example brain_hpc_orca_optimize_usage_guide

Get usage guide for hpc.orca.optimize.

Prompt: “Run optimize usage guide using orca”

Usage notes

  • Uses quasi-Newton optimization algorithm
  • Returns optimized coordinates and final energy
  • Convergence based on energy and gradient criteria
  • BRAIN Platform API: hpc.orca.optimize_documentation
  • Requires active BRAIN connection
  • BRAIN Platform API: hpc.orca.optimize_examples
  • BRAIN Platform API: hpc.orca.optimize_usage_guide

Related tools

B3LYPDFTORCATDDFTbasisbenzenechargeenergyenergy minimizationexcited statesgeometrygradientiterationsmaxmolecularmultiplicityoptimizationoptimize_documentationoptimize_examplesoptimize_usage_guideorcaquantum chemistry