P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. SmithMolecular Sciences Software Institute 1 , Blacksburg, Virginia 24061, USALori A. BurnsCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USAAndrew C. SimmonettNational Institutes of Health – National Heart, Lung and Blood Institute, Laboratory of Computational Biology 3 , Bethesda, Maryland 20892, USARobert M. ParrishCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USAMatthew Cole SchieberCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USARaimondas GalvelisAcellera Labs 4 , C/Doctor Trueta 183, 08005 Barcelona, SpainPeter KrausSchool of Molecular and Life Sciences, Curtin University 5 , Kent St., Bentley, Perth, Western Australia 6102, AustraliaHolger KruseInstitute of Biophysics of the Czech Academy of Sciences 6 , Královopolská 135, 612 65 Brno, Czech RepublicRoberto Di RemigioDepartment of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway 7 , N-9037 Tromsø, NorwayAsem AlenaizanCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USAAndrew M. JamesDepartment of Chemistry, Virginia Tech 8 , Blacksburg, Virginia 24061, USASusi LehtolaDepartment of Chemistry, University of Helsinki 9 , P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, FinlandJonathon P. MisiewiczCenter for Computational Quantum Chemistry, University of Georgia 10 , Athens, Georgia 30602, USAMaximilian ScheurerInterdisciplinary Center for Scientific Computing, Heidelberg University 11 , D-69120 Heidelberg, GermanyRobert A. ShawARC Centre of Excellence in Exciton Science, School of Science, RMIT University 12 , Melbourne, VIC 3000, AustraliaJeffrey B. SchriberCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USAYi XieCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USAZachary L. GlickCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USADominic A. SirianniCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USAJoseph O'BrienCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USAJonathan M. WaldropDepartment of Chemistry and Biochemistry, Auburn University 13 , Auburn, Alabama 36849, USAAshutosh KumarDepartment of Chemistry, Virginia Tech 8 , Blacksburg, Virginia 24061, USAEdward G. HohensteinSLAC National Accelerator Laboratory, Stanford PULSE Institute 14 , Menlo Park, California 94025, USABenjamin P. PritchardMolecular Sciences Software Institute 1 , Blacksburg, Virginia 24061, USABernard R. BrooksNational Institutes of Health – National Heart, Lung and Blood Institute, Laboratory of Computational Biology 3 , Bethesda, Maryland 20892, USAHenry F. SchaeferCenter for Computational Quantum Chemistry, University of Georgia 10 , Athens, Georgia 30602, USAAlexander Yu. SokolovDepartment of Chemistry and Biochemistry, The Ohio State University 15 , Columbus, Ohio 43210, USAKonrad PatkowskiDepartment of Chemistry and Biochemistry, Auburn University 13 , Auburn, Alabama 36849, USAA. Eugene DePrinceDepartment of Chemistry and Biochemistry, Florida State University 16 , Tallahassee, Florida 32306-4390, USAUğur BozkayaDepartment of Chemistry, Hacettepe University 17 , Ankara 06800, TurkeyRollin A. KingDepartment of Chemistry, Bethel University 18 , St. Paul, Minnesota 55112, USAFrancesco A. EvangelistaDepartment of Chemistry, Emory University 19 , Atlanta, Georgia 30322, USAJustin M. TurneyCenter for Computational Quantum Chemistry, University of Georgia 10 , Athens, Georgia 30602, USAT. Daniel CrawfordDepartment of Chemistry, Virginia Tech 8 , Blacksburg, Virginia 24061, USAC. David SherrillCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology 2 , Atlanta, Georgia 30332-0400, USA
2020en
ABI
Аннотация
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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