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Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Smith, Daniel G A; Burns, Lori A; Simmonett, Andrew C; Parrish, Robert M; Schieber, Matthew C; Galvelis, Raimondas; Kraus, Peter; Kruse, Holger; Di Remigio, Roberto; Alenaizan, Asem; James, Andrew M; Lehtola, Susi; Misiewicz, Jonathon P; Scheurer, Maximilian; Shaw, Robert A; Schriber, Jeffrey B; Xie, Yi; Glick, Zachary L; Sirianni, Dominic A; O'Brien, Joseph Senan; Waldrop, Jonathan M; Kumar, Ashutosh; Hohenstein, Edward G; Pritchard, Benjamin P; Brooks, Bernard R; Schaefer, Henry F; Sokolov, Alexander Yu; Patkowski, Konrad; DePrince, A Eugene; Bozkaya, Ugur; King, Rollin A; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David.
Affiliation
  • Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
  • Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA.
  • Parrish RM; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Schieber MC; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Galvelis R; Acellera Labs, C/Doctor Trueta 183, 08005 Barcelona, Spain.
  • Kraus P; School of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth, Western Australia 6102, Australia.
  • Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.
  • Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway.
  • Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • James AM; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.
  • Lehtola S; Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland.
  • Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany.
  • Shaw RA; ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, VIC 3000, Australia.
  • Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Xie Y; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • O'Brien JS; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Waldrop JM; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA.
  • Kumar A; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.
  • Hohenstein EG; SLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California 94025, USA.
  • Pritchard BP; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
  • Brooks BR; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA.
  • Schaefer HF; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Sokolov AY; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
  • Patkowski K; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA.
  • DePrince AE; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA.
  • Bozkaya U; Department of Chemistry, Hacettepe University, Ankara 06800, Turkey.
  • King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA.
  • Evangelista FA; Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
  • Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Crawford TD; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.
  • Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
J Chem Phys ; 152(18): 184108, 2020 May 14.
Article in En | MEDLINE | ID: mdl-32414239
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.
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Full text: 1 Database: MEDLINE Language: En Year: 2020 Type: Article
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Full text: 1 Database: MEDLINE Language: En Year: 2020 Type: Article