Evidence map›Paper›PMID 32414239›Full record

ArticleThe Journal of chemical physics2020

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

Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan and 25 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in The Journal of chemical physics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 295 papers.

0numbers the graph read from it
0cells of the map it votes in
295citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

295 citing papers in PubMed.

  1. Article
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  14. Extending the Python RESP Framework for Extra Point Charge Fitting.Journal of chemical information and modeling · 2026
    Article
  15. Chemical Interpretation of Time-Dependent Coupled-Cluster Theory.The journal of physical chemistry. A · 2026
    Article
  16. Article
  17. Article
  18. Article
  19. Reexamining AlJournal of computational chemistry · 2026
    Article
  20. Metal-Centered Noncovalent Interactions: A Comparative Insight into π-Hole- and σ-Hole-Directed Bonds.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026
    Article

235 more citing papers are in PubMed but not listed here.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

35 authors.

Daniel G A SmithMolecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.ORCID 0000000186260900
Lori A BurnsCenter 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.ORCID 0000000328525864
Andrew C SimmonettNational Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA.ORCID 0000000259219272
Robert M ParrishCenter 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.ORCID 0000000224064741
Matthew C SchieberCenter 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.
Raimondas GalvelisAcellera Labs, C/Doctor Trueta 183, 08005 Barcelona, Spain.ORCID 0000000184311612
Peter KrausSchool of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth, Western Australia 6102, Australia.ORCID 0000000243595003
Holger KruseInstitute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.ORCID 0000000205601513
Roberto Di RemigioDepartment of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway.ORCID 0000000254529239
Asem AlenaizanCenter 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.ORCID 000000020871664X
Andrew M JamesDepartment of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.ORCID 0000000158216064
Susi LehtolaDepartment of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland.ORCID 0000000162968103
Jonathon P MisiewiczCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.ORCID 0000000264259551
Maximilian ScheurerInterdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany.ORCID 0000000305923464
Robert A ShawARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, VIC 3000, Australia.ORCID 0000000299770835
Jeffrey B SchriberCenter 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.ORCID 0000000169068191
Yi XieCenter 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.ORCID 0000000342516219
Zachary L GlickCenter 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.ORCID 0000000309002849
Dominic A SirianniCenter 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.ORCID 0000000264640213
Joseph Senan O'BrienCenter 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.ORCID 0000000287531861
Jonathan M WaldropDepartment of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA.ORCID 000000030442193X
Ashutosh KumarDepartment of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.ORCID 0000000175896030
Edward G HohensteinSLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California 94025, USA.ORCID 0000000221192959
Benjamin P PritchardMolecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.ORCID 0000000321360606
Bernard R BrooksNational Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA.
Henry F SchaeferCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.ORCID 0000000302522083
Alexander Yu SokolovDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.ORCID 0000000326374134
Konrad PatkowskiDepartment of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA.ORCID 000000024468207X
A Eugene DePrinceDepartment of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA.ORCID 0000000310612521
Uğur BozkayaDepartment of Chemistry, Hacettepe University, Ankara 06800, Turkey.ORCID 0000000252032210
Rollin A KingDepartment of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA.ORCID 0000000211734187
Francesco A EvangelistaDepartment of Chemistry, Emory University, Atlanta, Georgia 30322, USA.ORCID 0000000279176652
Justin M TurneyCenter for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.ORCID 0000000336590711
T Daniel CrawfordMolecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.ORCID 0000000279617016
C David SherrillCenter 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.ORCID 0000000255707666

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

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.

Identifiers

PMID32414239
PMCPMC7228781

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.