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

• Type of Material: Article
• Authors: Daniel GA Smith, Molecular Sciences Software Institute; Lori A Burns, Georgia Institute of Technology; Andrew C Simmonett, National Heart, Lung and Blood Institute; Robert M Parrish, Georgia Institute of Technology; Matthew C Schieber, Georgia Institute of Technology; Raimondas Galvelis, Acellera Labs; Peter Kraus, Curtin University; Holger Kruse, Czech Academy of Sciences; Roberto Di Remigio, The Arctic University of Norway; Asem Alenaizan, Georgia Institute of Technology; Andrew M James, Virginia Tech; Susi Lehtola, University of Helsinki; Jonathan P Misiewicz, University of Georgia; Maximilian Scheurer, Heidelberg University; Robert A Shaw, RMIT University; Jeffrey B Schriber, Georgia Institute of Technology; Yi Xie, Georgia Institute of Technology; Zachary L Glick, Georgia Institute of Technology; Dominic A Sirianni, Georgia Institute of Technology; Joseph S O'Brien, Georgia Institute of Technology; Jonathan M Waldrop, Auburn University; Ashutosh Kumar, Virginia Tech; Edward G Hohenstein, Stanford PULSE Inst; Benjamin P Pritchard, Molecular Sciences Software Institute; Bernard R Brooks, National Heart, Lung and Blood Institute; Henry F Schaefer, University of Georgia; Alexander Y Sokolov, Ohio State University; Konrad Patkowski, Auburn University; Eugene A DePrince, Florida State University; Uğur Bozkaya, Hacettepe University; Rollin A King, Bethel University, St. Paul; Francesco Evangelista, Emory University; Justin M Turney, University of Georgia; Daniel T Crawford, Molecular Sciences Software Institute; David Sherrill, Georgia Institute of Technology
• Language: English
• Date: 2020-05-14
• Publisher: AMER INST PHYSICS
• Publication Version: Final Published Version
• Copyright Statement: © 2020 Author(s)
• Final Published Version (URL): http://dx.doi.org/10.1063/5.0006002
• Title of Journal or Parent Work: JOURNAL OF CHEMICAL PHYSICS
• Volume: 152
• Issue: 18
• Start Page: 184108
• End Page: 184108
• Grant/Funding Information: Several of the co-authors were supported in their development of psi4 and affiliated projects by the U.S. National Science Foundation through Grant Nos. CHE-1351978, ACI-1449723, CHE-1566192, ACI-1609842, CHE-1661604, CHE-1554354, CHE-1504217 ACI-1547580, and CHE-1900420; by the U.S. Department of Energy through Grant Nos. DE-SC0018412 and DE-SC0016004; by the Office of Basic Energy Sciences Computational Chemical Sciences (CCS) Research Program through Grant No. AL-18-380-057; and by the Exascale Computing Project through Grant No. 17-SC-20-SC, a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. U.B. acknowledges support from the Scientific and Technological Research Council of Turkey (Grant Nos. TUBITAK-114Z786, TUBITAK-116Z506, and TUBITAK-118Z916) and the European Cooperation in Science and Technology (Grant No. CM1405). The work at the National Institutes of Health was supported by the intramural research program of the National Heart, Lung, and Blood Institute. T.D.C. and The Molecular Sciences Software Institute acknowledge the Advanced Research Computing at Virginia Tech for providing computational resources and technical support. H.K. was supported by the SYMBIT project (Reg. No. CZ.02.1.01/0.0/0.0/15_003/0000477) financed by the ERDF. S.L. was supported by the Academy of Finland (Suomen Akatemia) through Project No. 311149. R.D.R. acknowledges partial support by the Research Council of Norway through its Centres of Excellence scheme, Project No. 262695, and through its Mobility Grant scheme, Project No. 261873. P.K. acknowledges support of the Forrest Research Foundation and the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia. D.G.A.S. also acknowledges the Open Force Field Consortium and Initiative for financial and scientific support.
• Keywords: Science & Technology; DENSITY-FUNCTIONAL THEORY; EXCITATION-ENERGIES; SINGLE-REFERENCE; Physics; Chemistry, Physical; CONFIGURATION-INTERACTION; EXCITED-STATES; Physical Sciences; ADAPTED PERTURBATION-THEORY; FRAGMENT POTENTIAL METHOD; COUPLED-CLUSTER METHODS; ANALYTIC ENERGY GRADIENTS; Physics, Atomic, Molecular & Chemical; FROZEN NATURAL ORBITALS; Chemistry
• Research Categories: Chemistry, Biochemistry

Abstract

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.