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Psi4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G A Smith1, Lori A Burns2, Andrew C Simmonett3
1Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
The Journal of Chemical Physics
|May 17, 2020
Summary
PSI4 is an open-source quantum chemistry software package offering various electronic structure methods. Its efficient, parallelized computations and Python API enable complex workflows and distributed computing for scientific research.
Area of Science:
- Computational Chemistry
- Quantum Mechanics
- Materials Science
Background:
- Accurate electronic structure calculations are crucial for understanding molecular and material properties.
- Developing efficient and versatile computational tools is essential for advancing quantum chemistry research.
Purpose of the Study:
- To present PSI4, a free and open-source ab initio electronic structure program.
- To highlight the program's capabilities, efficiency, and extensibility for method developers and researchers.
Main Methods:
- Implementation of diverse electronic structure theories: Hartree-Fock, DFT, MBPT, CI, DCT, SAPT, and CC.
- Utilization of density fitting and multi-core parallelism for computational efficiency.
- Hybrid C++/Python architecture with a Python API for flexibility and integration.
Main Results:
- PSI4 provides efficient implementations of advanced quantum chemistry methods.
- The program supports simple text file input and a comprehensive Python API.
- Interoperability is enhanced through the MolSSI QCSCHEMA data format and QCArchive infrastructure.
Conclusions:
- PSI4 is a powerful, flexible, and efficient tool for ab initio electronic structure calculations.
- Its design facilitates complex workflows, distributed computing, and the development of new computational methods.
- The software promotes code reuse and interoperability within the quantum chemistry community.
