The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Author:

Lischka Hans123ORCID,Shepard Ron4ORCID,Müller Thomas5ORCID,Szalay Péter G.6ORCID,Pitzer Russell M.7,Aquino Adelia J. A.28ORCID,Araújo do Nascimento Mayzza M.9ORCID,Barbatti Mario10ORCID,Belcher Lachlan T.11ORCID,Blaudeau Jean-Philippe12,Borges Itamar13ORCID,Brozell Scott R.414,Carter Emily A.15ORCID,Das Anita16,Gidofalvi Gergely17,González Leticia3ORCID,Hase William L.1ORCID,Kedziora Gary18,Kertesz Miklos19ORCID,Kossoski Fábris10ORCID,Machado Francisco B. C.20ORCID,Matsika Spiridoula21ORCID,do Monte Silmar A.9ORCID,Nachtigallová Dana2223,Nieman Reed1ORCID,Oppel Markus3ORCID,Parish Carol A.24ORCID,Plasser Felix25ORCID,Spada Rene F. K.26ORCID,Stahlberg Eric A.27,Ventura Elizete9ORCID,Yarkony David R.28ORCID,Zhang Zhiyong29ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA

2. School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin 300072, People’s Republic of China

3. Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria

4. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA

5. Institute for Advanced Simulation, Jülich Supercomputing Centre, Forschungszentrum Jülich, Jülich 52428, Germany

6. ELTE Eötvös Loránd University, Institute of Chemistry, Budapest, Hungary

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

8. Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas 79409, USA

9. Universidade Federal da Paraíba, 58059-900 João Pessoa, PB, Brazil

10. Aix Marseille University, CNRS, ICR, Marseille, France

11. Laser and Optics Research Center, Department of Physics, US Air Force Academy, Colorado 80840, USA

12. PRKK, LLC, 1424 NW Coconut LN, Stuart, Florida 34994, USA

13. Departamento de Química, Instituto Militar de Engenharia, Rio de Janeiro, RJ 22290-270, Brazil

14. Scientific Applications Group, Ohio Supercomputer Center, Columbus, Ohio 43212, USA

15. Office of the Chancellor and Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, Box 951405, Los Angeles, California 90095-1405, USA

16. Indian Institute of Engineering Science and Technology, Shibpur, Howrah, India

17. Department of Chemistry and Biochemistry, Gonzaga University, Spokane, Washington 99258, USA

18. Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433, USA

19. Department of Chemistry, Georgetown University, 37th and O Streets, NW, Washington, DC 20057-1227, USA

20. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos 12228-900, São Paulo, Brazil

21. Department of Chemistry, Temple University, 1901 N. 13th St., Philadelphia, Pennsylvania 19122, USA

22. Institute of Organic Chemistry and Biochemistry v.v.i., The Czech Academy of Sciences, Flemingovo nám. 2, 160610 Prague 6, Czech Republic

23. Regional Centre of Advanced Technologies and Materials, Palacký University, 77146 Olomouc, Czech Republic

24. Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA

25. Department of Chemistry, Loughborough University, Loughborough LE11 3TU, United Kingdom

26. Departamento de Física, Instituto Tecnológico de Aeronáutica, São José dos Campos 12228-900, São Paulo, Brazil

27. Biomedical Informatics and Data Science, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21702, USA

28. Department of Chemistry, Johns Hopkins University, 3400 N. Charles Street, Baltimore, Maryland 21218, USA

29. Stanford Research Computing Center, Stanford University, 255 Panama Street, Stanford, California 94305, USA

Funder

High-Energy Laser Joint Technology Office

Excellence Initiative of Aix-Marseille University

Czech Science Foundation

National Science Foundation

U.S. Department of Energy

American Chemical Society Petroleum Research Fund

Agence Nationale de la Recherche

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Financiadora de Estudos e Projetos

Fundação de Amparo à Pesquisa do Estado de São Paulo

Tianjin University

Nemzeti Kutatási, Fejlesztési és Innovaciós Alap

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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