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ORCA

Computing Applications (HPC)  Academic free / commercial license (Partial)

About

A versatile quantum chemistry program supporting DFT, ab initio, and semi-empirical methods. ORCA enables accurate calculations of molecular structures, spectra, and reaction mechanisms and serves as a backend for AI-assisted computational chemistry workflows.

Key Features

  • Methods: DFT, HF, MP2, CCSD(T), CASSCF
  • Spectroscopy: NMR, EPR, UV-Vis, IR, Raman
  • Solvation: CPCM, SMD models
  • Parallelization: MPI, OpenMP

Skills

MCP skills available for ORCA, callable from AI workflows and the Paramus chat:

  • Acceptable Ranges — Get ORCA acceptable parameter ranges for valid calculations.
  • Bsse — Calculate BSSE correction using ORCA (Layer 3).
  • Casscf — Complete Active Space SCF (CASSCF) calculation
  • Changelog — Get ORCA module version history and changes.
  • Ci Opt — Conical intersection (CI) optimization
  • Citation — Get ORCA citation information for academic publications.
  • Compound — Compound job with multiple calculation steps
  • Comprehensive — Run ORCA comprehensive workflow: single point + geometry optimization + frequency analysis. Complete computational chemistry workflow in one call.
  • Constrained Opt — Optimize geometry with constraints using ORCA (Layer 3).
  • Dipole — Calculate dipole moment with ORCA
  • Dkh — Calculate DKH relativistic energy using ORCA (Layer 3).
  • Dlpno Ccsd — Domain-based Local Pair Natural Orbital CCSD(T)
  • Double Hybrid — Calculate double-hybrid DFT energy using ORCA (Layer 3).
  • Ecd — Calculate ECD spectrum using ORCA (Layer 3).
  • Eda — Calculate energy decomposition analysis using ORCA (Layer 3).
  • Epr — Calculate EPR parameters using ORCA (Layer 3).
  • Excited Gradient — Calculate excited state gradient using ORCA (Layer 3).
  • Excited Opt — Optimize excited state geometry using ORCA (Layer 3).
  • Fic Mrci — Calculate FIC-MRCI energy using ORCA (Layer 3).
  • Fod — Calculate FOD analysis using ORCA (Layer 3).
  • Frequency — Run ORCA vibrational frequency analysis. Calculates normal modes, IR intensities, and thermochemical properties (ZPE, enthalpy, entropy, Gibbs free energy).
  • Frequency Submit — Submit async frequency calculation with ORCA.
  • Goat — Geometry Optimization with Automated Techniques (GOAT)
  • History — Get ORCA prediction history and past calculations.
  • Ic Mrcc — Calculate IC-MRCC energy using ORCA (Layer 3).
  • Info — Get ORCA module information including version, capabilities, available methods, and Docker container status.
  • Irc — Intrinsic reaction coordinate (IRC) calculation
  • Kernel Execute — Execute a command in an active ORCA shell session.
  • Kernel List — List all active ORCA shell sessions with their status.
  • Kernel Start — Start an interactive shell session in the ORCA Docker container for direct command-line access.
  • Kernel Stop — Stop an active ORCA shell session and release container resources.
  • Local Cc — Calculate local coupled-cluster energy using ORCA (Layer 3).
  • Md — Run molecular dynamics using ORCA (Layer 3).
  • Mecp — Minimum energy crossing point (MECP) between two states
  • Methods — Get list of available ORCA RPC methods.
  • Mossbauer — Calculate Mossbauer parameters using ORCA (Layer 3).
  • Mp2 — Møller-Plesset 2nd order perturbation theory (MP2)
  • Nbo — Calculate NBO analysis using ORCA (Layer 3).
  • Neb — Nudged elastic band (NEB) reaction path optimization
  • Neb Ts — NEB with transition state optimization at the saddle point
  • Nevpt2 — N-Electron Valence Perturbation Theory (NEVPT2)
  • Nmr — Calculate NMR chemical shifts using ORCA (Layer 3).
  • Optimize — Run ORCA geometry optimization. Finds the minimum energy molecular structure using gradient-based optimization with various QM methods.
  • Optimize Submit — Submit async geometry optimization with ORCA.
  • Performance — Get ORCA performance metrics including execution times and resource usage.
  • Polarizability — Calculate polarizability using ORCA (Layer 3).
  • Population — Perform population analysis with ORCA
  • Qmmm — Run QM/MM calculation using ORCA (Layer 3).
  • Raman — Calculate Raman spectrum using ORCA (Layer 3).
  • Rttddft — Run RT-TDDFT dynamics using ORCA (Layer 3).
  • Scan — Potential energy surface scan with ORCA
  • Single Point — Run ORCA single point energy calculation. Computes electronic energy, molecular orbitals, and properties at a fixed geometry using DFT, HF, MP2, or CCSD methods.
  • Single Point Submit — Submit async single-point energy calculation with ORCA.
  • Solvation — Solvation model calculation
  • Solvator — Automatic solvation setup and calculation
  • Spin Spin Coupling — Calculate spin-spin coupling constants using ORCA (Layer 3).
  • Stability — Calculate wavefunction stability using ORCA (Layer 3).
  • Tddft — Time-dependent DFT excited state calculations
  • Thermochemistry — Comprehensive thermochemistry analysis
  • Ts — Transition state optimization
  • Vcd — Calculate VCD spectrum using ORCA (Layer 3).
  • Version — Get ORCA program version from the Docker container.
  • Xas — Calculate XAS spectrum using ORCA (Layer 3).
  • Xes — Calculate XES spectrum using ORCA (Layer 3).
  • Zora — Calculate ZORA relativistic energy using ORCA (Layer 3).

Browse the full ORCA skill documentation

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Free for academic use. Commercial license via FACCTs GmbH.

Citation

Neese, F. The ORCA program system. WIREs Comput. Mol. Sci. 12, e1606 (2022). DOI:10.1002/wcms.1606

Frequently Asked Questions

What is ORCA?

ORCA is a computing applications (hpc) application available in the Paramus App Store. A versatile quantum chemistry program supporting DFT, ab initio, and semi-empirical methods. ORCA enables accurate calculations of molecular structures, spectra, and reaction mechanisms and serves as a backend for AI-assisted computational chemistry workflows.

Is ORCA free to use?

Yes. ORCA is distributed under the Academic free / commercial license (Partial) license and is available at no cost through the Paramus App Store.

How do I install ORCA?

ORCA is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select ORCA for one-click deployment.

What are the key features of ORCA?

Key features of ORCA include: Methods: DFT, HF, MP2, CCSD(T), CASSCF; Spectroscopy: NMR, EPR, UV-Vis, IR, Raman; Solvation: CPCM, SMD models; Parallelization: MPI, OpenMP.

What type of application is ORCA?

ORCA belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.

What platform does ORCA run on?

ORCA runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.

Can ORCA be automated or integrated with AI workflows?

Yes. ORCA is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.

How should I cite ORCA in publications?

The recommended citation for ORCA is: Neese, F. The ORCA program system. WIREs Comput. Mol. Sci. 12, e1606 (2022). DOI:10.1002/wcms.1606

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