P SI4 1.4: Open-source software for high-throughput quantum chemistry

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…

• NS
  National Science Foundation

  Awards: CHE-1566192, 1900420, 1661604, CHE-1554354, 1351978, CHE-1661604, 1547580, CHE-1900420, 1449723, ACI-1609842, 0000477, CHE-1351978, 1554354, ACI-1547580, ACI-1449723, 1609842
• UD
  U.S. Department of Energy

  Awards: DE-SC0018412, ACI-1547580, SC0018412, 17-SC-20-SC, DE-SC0016004, AL-18-380-057
• AG
  Australian Government
• FR
  Forrest Research Foundation
• EC
  European Cooperation in Science and Technology

  Award: CM1405
• AO
  Academy of Finland

  Award: 311149
• TB
  Türkiye Bilimsel ve Teknolojik Araştırma Kurumu

  Awards: TUBITAK-116Z506, TUBITAK-118Z916, 114Z786, TUBITAK-114Z786, 118Z916, 116Z506
• NF
  Norges Forskningsråd

  Awards: 262695, 261873
• GO
  Government of Western Australia
• NI
  National Institutes of Health

  Award: 17-SC-20-SC
• OO
  Office of Science

  Awards: DE-SC0016004, DE-SC0018412, 17-SC-20-SC
• NN
  National Nuclear Security Administration

  Award: 17-SC-20-SC
• ER
  European Regional Development Fund

  Awards: 02.1.01/0.0/0.0, CZ.02, CZ.02.1.01, CZ.02.1.01/0.0/0.0/15_003/0000477, CZ.02.1.01/0.0/0.0, CZ.02.1.01/0.0/0.0/
• NH
  National Heart, Lung, and Blood Institute
• DO
  Division of Chemistry

  Awards: CHE-1661604, CHE-1566192, 1351978, CHE-1554354, 1554354, DE-SC0018412, ACI-1547580, CHE-1351978, CHE-1900420