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

Autor: Lischka H; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA., Shepard R; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Müller T; Institute for Advanced Simulation, Jülich Supercomputing Centre, Forschungszentrum Jülich, Jülich 52428, Germany., Szalay PG; ELTE Eötvös Loránd University, Institute of Chemistry, Budapest, Hungary., Pitzer RM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Aquino AJA; School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin 300072, People's Republic of China., Araújo do Nascimento MM; Universidade Federal da Paraíba, 58059-900 João Pessoa, PB, Brazil., Barbatti M; Aix Marseille University, CNRS, ICR, Marseille, France., Belcher LT; Laser and Optics Research Center, Department of Physics, US Air Force Academy, Colorado 80840, USA., Blaudeau JP; PRKK, LLC, 1424 NW Coconut LN, Stuart, Florida 34994, USA., Borges I Jr; Departamento de Química, Instituto Militar de Engenharia, Rio de Janeiro, RJ 22290-270, Brazil., Brozell SR; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Carter EA; Office of the Chancellor and Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, Box 951405, Los Angeles, California 90095-1405, USA., Das A; Indian Institute of Engineering Science and Technology, Shibpur, Howrah, India., Gidofalvi G; Department of Chemistry and Biochemistry, Gonzaga University, Spokane, Washington 99258, USA., González L; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria., Hase WL; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA., Kedziora G; Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433, USA., Kertesz M; Department of Chemistry, Georgetown University, 37th and O Streets, NW, Washington, DC 20057-1227, USA., Kossoski F; Aix Marseille University, CNRS, ICR, Marseille, France., Machado FBC; Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos 12228-900, São Paulo, Brazil., Matsika S; Department of Chemistry, Temple University, 1901 N. 13th St., Philadelphia, Pennsylvania 19122, USA., do Monte SA; Universidade Federal da Paraíba, 58059-900 João Pessoa, PB, Brazil., Nachtigallová D; Institute of Organic Chemistry and Biochemistry v.v.i., The Czech Academy of Sciences, Flemingovo nám. 2, 160610 Prague 6, Czech Republic., Nieman R; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA., Oppel M; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria., Parish CA; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA., Plasser F; Department of Chemistry, Loughborough University, Loughborough LE11 3TU, United Kingdom., Spada RFK; Departamento de Física, Instituto Tecnológico de Aeronáutica, São José dos Campos 12228-900, São Paulo, Brazil., Stahlberg EA; Biomedical Informatics and Data Science, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21702, USA., Ventura E; Universidade Federal da Paraíba, 58059-900 João Pessoa, PB, Brazil., Yarkony DR; Department of Chemistry, Johns Hopkins University, 3400 N. Charles Street, Baltimore, Maryland 21218, USA., Zhang Z; Stanford Research Computing Center, Stanford University, 255 Panama Street, Stanford, California 94305, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 Apr 07; Vol. 152 (13), pp. 134110.