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

  1. Author:
    Lischka, Hans [ORCID]
    Shepard, Ron [ORCID]
    Müller, Thomas [ORCID]
    Szalay, Péter G [ORCID]
    Pitzer, Russell M
    Aquino, Adelia J A [ORCID]
    Araújo do Nascimento, Mayzza M [ORCID]
    Barbatti, Mario [ORCID]
    Belcher, Lachlan T [ORCID]
    Blaudeau, Jean-Philippe
    Borges, Itamar [ORCID]
    Brozell, Scott R
    Carter, Emily A [ORCID]
    Das, Anita
    Gidofalvi, Gergely
    González, Leticia [ORCID]
    Hase, William L [ORCID]
    Kedziora, Gary
    Kertesz, Miklos [ORCID]
    Kossoski, Fábris [ORCID]
    Machado, Francisco B C [ORCID]
    Matsika, Spiridoula [ORCID]
    do Monte, Silmar A [ORCID]
    Nachtigallová, Dana
    Nieman, Reed [ORCID]
    Oppel, Markus [ORCID]
    Parish, Carol A [ORCID]
    Plasser, Felix [ORCID]
    Spada, Rene F K [ORCID]
    Stahlberg,Eric
    Ventura, Elizete [ORCID]
    Yarkony, David R [ORCID]
    Zhang, Zhiyong [ORCID]

  2. Author Address

    Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA., Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Institute for Advanced Simulation, J 252;lich Supercomputing Centre, Forschungszentrum J 252;lich, J 252;lich 52428, Germany., ELTE E 246;tv 246;s Lor 225;nd University, Institute of Chemistry, Budapest, Hungary., Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin 300072, People 39;s Republic of China., Universidade Federal da Para 237;ba, 58059-900 Jo 227;o Pessoa, PB, Brazil., Aix Marseille University, CNRS, ICR, Marseille, France., Laser and Optics Research Center, Department of Physics, US Air Force Academy, Colorado 80840, USA., PRKK, LLC, 1424 NW Coconut LN, Stuart, Florida 34994, USA., Departamento de Qu 237;mica, Instituto Militar de Engenharia, Rio de Janeiro, RJ 22290-270, Brazil., Office of the Chancellor and Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, Box 951405, Los Angeles, California 90095-1405, USA., Indian Institute of Engineering Science and Technology, Shibpur, Howrah, India., Department of Chemistry and Biochemistry, Gonzaga University, Spokane, Washington 99258, USA., Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, W 228;hringer Stra 223;e 17, 1090 Vienna, Austria., Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433, USA., Department of Chemistry, Georgetown University, 37th and O Streets, NW, Washington, DC 20057-1227, USA., Departamento de Qu 237;mica, Instituto Tecnol 243;gico de Aeron 225;utica, S 227;o Jos 233; dos Campos 12228-900, S 227;o Paulo, Brazil., Department of Chemistry, Temple University, 1901 N. 13th St., Philadelphia, Pennsylvania 19122, USA., Institute of Organic Chemistry and Biochemistry v.v.i., The Czech Academy of Sciences, Flemingovo n 225;m. 2, 160610 Prague 6, Czech Republic., Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA., Department of Chemistry, Loughborough University, Loughborough LE11 3TU, United Kingdom., Departamento de F 237;sica, Instituto Tecnol 243;gico de Aeron 225;utica, S 227;o Jos 233; dos Campos 12228-900, S 227;o Paulo, Brazil., Biomedical Informatics and Data Science, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21702, USA., Department of Chemistry, Johns Hopkins University, 3400 N. Charles Street, Baltimore, Maryland 21218, USA., Stanford Research Computing Center, Stanford University, 255 Panama Street, Stanford, California 94305, USA.,
    1. Year: 2020
    2. Date: Apr 07
  2. Journal: The Journal of chemical physics
    1. 152
    2. 13
    3. Pages: 134110
  4. Type of Article: Article
  5. Article Number: 134110
  6. ISSN: 0021-9606
  1. Abstract:

    The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of p-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

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External Sources

  1. View Full Text
  2. DOI: 10.1063/1.5144267
  3. PMID: 32268762
  4. View record in Web of Science®
  5. WOS: 000524553600002

Library Notes

  1. Fiscal Year: FY2019-2020
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