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Published January 1, 2020 | Version v1
Journal article Open

PSI4 1.4: Open-source software for high-throughput quantum chemistry

Creators

  • 1. Mol Sci Software Inst, Blacksburg, VA 24061 USA
  • 2. Georgia Inst Technol, Sch Computat Sci & Engn, Sch Chem & Biochem, Ctr Computat Mol Sci & Technol, Atlanta, GA 30332 USA
  • 3. NHLBI, NIH, Lab Computat Biol, Bethesda, MD 20892 USA
  • 4. Acellera Labs, C Doctor Trueta 183, Barcelona 08005, Spain
  • 5. Curtin Univ, Sch Mol & Life Sci, Kent St, Perth, WA 6102, Australia
  • 6. Czech Acad Sci, Inst Biophys, Kralovopolska 135, Brno 61265, Czech Republic
  • 7. Arctic Univ Norway, Dept Chem, Ctr Theoret & Computat Chem, UiT, N-9037 Tromso, Norway
  • 8. Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA
  • 9. Univ Helsinki, Dept Chem, POB 55,AI Virtasen Aukio 1, FI-00014 Helsinki, Finland
  • 10. Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA
  • 11. Heidelberg Univ, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany
  • 12. RMIT Univ, Sch Sci, ARC Ctr Excellence Exciton Sci, Melbourne, Vic 3000, Australia

Description

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.

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