A Perspective on Sustainable Computational Chemistry Software Development and Integration

Author:

Di Felice Rosa12ORCID,Mayes Maricris L.3,Richard Ryan M.4,Williams-Young David B.5ORCID,Chan Garnet Kin-Lic6,de Jong Wibe A.5ORCID,Govind Niranjan7ORCID,Head-Gordon Martin8ORCID,Hermes Matthew R.9ORCID,Kowalski Karol7ORCID,Li Xiaosong10ORCID,Lischka Hans11ORCID,Mueller Karl T.12ORCID,Mutlu Erdal13,Niklasson Anders M. N.14ORCID,Pederson Mark R.15,Peng Bo7ORCID,Shepard Ron16ORCID,Valeev Edward F.17ORCID,van Schilfgaarde Mark18,Vlaisavljevich Bess19ORCID,Windus Theresa L.20ORCID,Xantheas Sotiris S.1021ORCID,Zhang Xing6,Zimmerman Paul M.22ORCID

Affiliation:

1. Departments of Physics and Astronomy and Quantitative and Computational Biology, University of Southern California, Los Angeles, California 90089, United States

2. CNR-NANO Modena, Modena 41125, Italy

3. Department of Chemistry and Biochemistry, University of Massachusetts Dartmouth, North Dartmouth, Massachusetts 02747, United States

4. Ames Laboratory, Ames, Iowa 50011, United States

5. Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

6. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States

7. Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States

8. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States

9. Department of Chemistry, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States

10. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States

11. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States

12. Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States

13. Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States

14. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

15. Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968, United States

16. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States

17. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States

18. National Renewable Energy Laboratory, Golden, Colorado 80401, United States

19. Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States

20. Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States

21. Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States

22. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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