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
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