Psi4 1.4: Open-source software for high-throughput quantum chemistry

Author:

Smith Daniel G. A.1ORCID,Burns Lori A.2ORCID,Simmonett Andrew C.3ORCID,Parrish Robert M.2ORCID,Schieber Matthew C.2,Galvelis Raimondas4ORCID,Kraus Peter5ORCID,Kruse Holger6ORCID,Di Remigio Roberto7ORCID,Alenaizan Asem2ORCID,James Andrew M.8ORCID,Lehtola Susi9ORCID,Misiewicz Jonathon P.10ORCID,Scheurer Maximilian11ORCID,Shaw Robert A.12ORCID,Schriber Jeffrey B.2ORCID,Xie Yi2ORCID,Glick Zachary L.2ORCID,Sirianni Dominic A.2ORCID,O’Brien Joseph Senan2ORCID,Waldrop Jonathan M.13ORCID,Kumar Ashutosh8ORCID,Hohenstein Edward G.14ORCID,Pritchard Benjamin P.1ORCID,Brooks Bernard R.3,Schaefer Henry F.10ORCID,Sokolov Alexander Yu.15ORCID,Patkowski Konrad13ORCID,DePrince A. Eugene16ORCID,Bozkaya Uğur17ORCID,King Rollin A.18ORCID,Evangelista Francesco A.19ORCID,Turney Justin M.10ORCID,Crawford T. Daniel18ORCID,Sherrill C. David2ORCID

Affiliation:

1. Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA

2. 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

3. National Institutes of Health – National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA

4. Acellera Labs, C/Doctor Trueta 183, 08005 Barcelona, Spain

5. School of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth, Western Australia 6102, Australia

6. Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic

7. Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway

8. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA

9. Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland

10. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA

11. Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany

12. ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, VIC 3000, Australia

13. Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA

14. SLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California 94025, USA

15. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA

16. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA

17. Department of Chemistry, Hacettepe University, Ankara 06800, Turkey

18. Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA

19. Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA

Funder

Scientific and Technological Research Council of Turkey

Advanced Research Computing Virginia Tech

Research Council of Norway Centre of Excellence

Research Council of Norway Mobility Grant

Forrest Research Foundation

Pawsey Supercomputing Centre

Open Force Field Consortium

National Science Foundation

U.S. Department of Energy

European Cooperation in Science and Technology

Academy of Finland

National Heart, Lung, and Blood Institute

European Regional Development Fund

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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