PSI4
Computing Applications (HPC) LGPL-3.0 (Free)
About
A quantum chemistry suite providing Hartree-Fock, DFT, MP2, coupled cluster, and symmetry-adapted perturbation theory (SAPT) methods for high-throughput electronic structure calculations.
Key Features
- Methods: HF, DFT, MP2, CCSD(T), SAPT
- Basis: cc-pVXZ, aug-cc-pVXZ, def2
- Properties: gradients, Hessians, NMR
- Integration: Python API, NumPy arrays
Citation
Smith, D.G.A. et al. Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry. J. Chem. Phys. 152, 184108 (2020). DOI:10.1063/5.0006002
Frequently Asked Questions
What is PSI4?
PSI4 is a computing applications (hpc) application available in the Paramus App Store. A quantum chemistry suite providing Hartree-Fock, DFT, MP2, coupled cluster, and symmetry-adapted perturbation theory (SAPT) methods for high-throughput electronic structure calculations.
Is PSI4 free to use?
Yes. PSI4 is distributed under the LGPL-3.0 (Free) license and is available at no cost through the Paramus App Store.
How do I install PSI4?
PSI4 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 PSI4 for one-click deployment.
What are the key features of PSI4?
Key features of PSI4 include: Methods: HF, DFT, MP2, CCSD(T), SAPT; Basis: cc-pVXZ, aug-cc-pVXZ, def2; Properties: gradients, Hessians, NMR; Integration: Python API, NumPy arrays.
What type of application is PSI4?
PSI4 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 PSI4 run on?
PSI4 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 PSI4 be automated or integrated with AI workflows?
Yes. PSI4 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 PSI4 in publications?
The recommended citation for PSI4 is: Smith, D.G.A. et al. Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry. J. Chem. Phys. 152, 184108 (2020). DOI:10.1063/5.0006002