CaltechAUTHORS
Published August 28, 2021 | Version Published
Journal Article Open

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Creators

  • 1. ROR icon Q Chem (United States)
  • 2. ROR icon Australian National University
  • 3. ROR icon University of Sydney
  • 4. ROR icon University of Southern California
  • 5. ROR icon University of California, Berkeley
  • 6. ROR icon California Institute of Technology
  • 7. ROR icon The Ohio State University
  • 8. ROR icon Heidelberg University
  • 9. ROR icon Ludwig-Maximilians-Universität München
  • 10. ROR icon University of Science and Technology of China
  • 11. ROR icon Loughborough University
  • 12. ROR icon Technical University of Denmark
  • 13. ROR icon Academia Sinica
  • 14. ROR icon University of Pittsburgh
  • 15. ROR icon University of Pennsylvania
  • 16. ROR icon University of Luxembourg
  • 17. ROR icon Kent State University
  • 18. ROR icon University of Cambridge
  • 19. ROR icon Donostia International Physics Center
  • 20. ROR icon Lawrence Berkeley National Laboratory
  • 21. ROR icon University of Michigan–Ann Arbor
  • 22. ROR icon University of Nottingham
  • 23. ROR icon National Taiwan University
  • 24. ROR icon University of Utah
  • 25. ROR icon The University of Texas Rio Grande Valley
  • 26. ROR icon University of Notre Dame
  • 27. ROR icon Boston University
  • 28. ROR icon Gonzaga University
  • 29. ROR icon University of Geneva
  • 30. ROR icon Graz University of Technology
  • 31. ROR icon Virginia Tech
  • 32. ROR icon Xiamen University
  • 33. ROR icon Korea Advanced Institute of Science and Technology
  • 34. ROR icon Massachusetts Institute of Technology
  • 35. ROR icon Purdue University West Lafayette
  • 36. ROR icon Florida State University
  • 37. ROR icon Western Washington University
  • 38. ROR icon University of Helsinki
  • 39. ROR icon University of Minnesota
  • 40. ROR icon Harvard University
  • 41. ROR icon University of Groningen
  • 42. ROR icon Florida Institute of Technology
  • 43. ROR icon KU Leuven
  • 44. ROR icon Yale University
  • 45. ROR icon University of Oklahoma
  • 46. ROR icon University of Bremen
  • 47. ROR icon Fudan University
  • 48. ROR icon National Institutes of Health
  • 49. ROR icon Pázmány Péter Catholic University
  • 50. ROR icon Cornell University
  • 51. ROR icon University at Buffalo, State University of New York
  • 52. ROR icon University of California, Davis
  • 53. ROR icon University of South Carolina
  • 54. ROR icon University of South Florida

Abstract

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

Additional Information

© 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). Submitted: 29 April 2021; Accepted: 18 June 2021; Published Online: 23 August 2021. Electronic structure software development at Q-Chem has been supported during the period reviewed in this paper by SBIR grants from the National Institutes of Health (Grants Nos. R43GM096678, R43GM121126, R43GM126804, R43GM128480, R43GM133270, R44GM076847, R44GM081928, R44GM084555, R44GM121126, and R44GM128480), the Department of Energy (Grant Nos. DE-SC0011297 and DE-SC0021568), and the Department of Defense (Grant Nos. W911NF-14-P-0032, W911NF-16-C0124, and W911NF-19-C0048). In addition, the academic research groups that have contributed to Q-Chem have been supported within the U.S. by grants from the Department of Energy, the National Science Foundation, the Army Research Office, and other Federal agencies as well as by the corresponding national agencies in other countries, as acknowledged in the respective original publications. E.E., A.T.B.G., P.M.W.G., S.F., M.H.-G., J.M.H., A.I.K., and Y.S. are part-owners of Q-Chem, Inc. Data Availability: The data that support the findings of this study are available within the article.

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Additional details

Identifiers

PMCID
PMC9984241
Eprint ID
110673
Resolver ID
CaltechAUTHORS:20210831-215340099

Funding

NIH
R43GM096678
NIH
R43GM121126
NIH
R43GM126804
NIH
R43GM128480
NIH
R43GM133270
NIH
R44GM076847
NIH
R44GM081928
NIH
R44GM084555
NIH
R44GM121126
NIH
R44GM128480
Department of Energy (DOE)
DE-SC0011297
Department of Energy (DOE)
DE-SC0021568
Army Research Office (ARO)
W911NF-14-P-0032
Army Research Office (ARO)
W911NF-16-C0124
Army Research Office (ARO)
W911NF-19-C0048
NSF

Dates

Created
2021-08-31
Created from EPrint's datestamp field
Updated
2023-07-07
Created from EPrint's last_modified field

Caltech Custom Metadata

Other Numbering System Name
WAG
Other Numbering System Identifier
1485