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

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Lischka, Hans ^{[1, 2, 3]} ; Shepard, Ron ^[4] ; Mueller, Thomas ^[5] ; Szalay, Peter G. ^[6] ; Pitzer, Russell M. ^[7] ; Aquino, Adelia J. A. ^{[2, 8]} ; Araujo do Nascimento, Mayzza M. ^[9] ; Barbatti, Mario ^[10] ; Belcher, Lachlan T. ^[11] ; Blaudeau, Jean-Philippe ^[12] ; Borges, Itamer ^[13] ; Brozell, Scott R. ^{[4, 14]} ; Carter, Emily A. ^{[15, 16]} ; Das, Anita ^[17] ; Gidofalvi, Gergely ^[18] ; Gonzalez, Leticia ^[3] ; Hase, William L. ^[1] ; Kedziora, Gary ^[19] ; Kertesz, Miklos ^[20] ; Kossoski, Fabris ^[10] ; Machado, Francisco B. C. ^[21] ; Matsika, Spiridoula ^[22] ; do Monte, Silmar A. ^[9] ; Nachtigallova, Dana ^{[23, 24]} ; Nieman, Reed ^[1] ; Oppel, Markus ^[3] ; Parish, Carol A. ^[25] ; Plasser, Felix ^[26] ; Spada, Rene F. K. ^[27] ; Stahlberg, Eric A. ^[28] ; Ventura, Elizete ^[9] ; Yarkony, David R. ^[29] ; Zhang, Zhiyong ^[30]

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^[1] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 - USA

^[2] Tianjin Univ, Sch Pharmaceut Sci & Technol, Tianjin 300072 - Peoples R China

^[3] Univ Vienna, Inst Theoret Chem, Fac Chem, Wahringer Str 17, A-1090 Vienna - Austria

^[4] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 - USA

^[5] Forschungszentrum Julich, Julich Supercomp Ctr, Inst Adv Simulat, D-52428 Juich - Germany

^[6] Eotvos Lorand Univ, Inst Chem, Budapest - Hungary

^[7] Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 - USA

^[8] Texas Tech Univ, Dept Mech Engn, Lubbock, TX 79409 - USA

^[9] Univ Fed Paraiba, BR-58059900 Joao Pessoa, Paraiba - Brazil

^[10] Aix Marseille Univ, CNRS, ICR, Marseille - France

^[11] US Air Force Acad, Laser & Opt Res Ctr, Dept Phys, Colorado Springs, CO 80840 - USA

^[12] PRKK LLC, 1424 NW Coconut LN, Stuart, FL 34994 - USA

^[13] Inst Mil Engn, Dept Quim, BR-22290270 Rio De Janeiro, RJ - Brazil

^[14] Ohio Supercomp Ctr, Sci Applicat Grp, Columbus, OH 43212 - USA

^[15] Univ Calif Los Angeles, Off Chancellor, Box 951405, Los Angeles, CA 90095 - USA

^[16] Univ Calif Los Angeles, Dept Chem & Biomol Engn, Box 951405, Los Angeles, CA 90095 - USA

^[17] Indian Inst Engn Sci & Technol, Howrah - India

^[18] Gonzaga Univ, Dept Chem & Biochem, Spokane, WA 99258 - USA

^[19] US Air Force, Res Lab, Wright Patterson AFB, OH 45433 - USA

^[20] Georgetown Univ, Dept Chem, 37th & O St NW, Washington, DC 20057 - USA

^[21] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil

^[22] Temple Univ, Dept Chem, 1901 N 13th St, Philadelphia, PA 19122 - USA

^[23] Czech Acad Sci, Inst Organ Chem & Biochem Vvi, Flemingovo Nam 2, Prague 160610 6 - Czech Republic

^[24] Palacky Univ, Reg Ctr Adv Technol & Mat, Olomouc 77146 - Czech Republic

^[25] Univ Richmond, Gottwald Ctr Sci, Dept Chem, Richmond, VA 23173 - USA

^[26] Loughborough Univ, Dept Chem, Loughborough LE11 3TU, Leics - England

^[27] Inst Tecnol Aeronaut, Dept Fis, BR-12228900 Sao Jose Dos Campos, SP - Brazil

^[28] Frederick Natl Lab Canc Res, Biomed Informat & Data Sci, Frederick, MD 21702 - USA

^[29] Johns Hopkins Univ, Dept Chem, 3400 N Charles St, Baltimore, MD 21218 - USA

^[30] Stanford Univ, Stanford Res Comp Ctr, 255 Panama St, Stanford, CA 94305 - USA

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 152, n. 13 APR 7 2020.
• Citações Web of Science: 0

Resumo

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 pi-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. Published under license by AIP Publishing. (AU)

• Processo FAPESP: 19/07671-4 - Estudo teórico de moléculas em ambientes astrofísicos
• Beneficiário: Rene Felipe Keidel Spada
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 17/50157-4 - The development of biradicaloid systems and functionalized materials for organic semiconductors: accurate molecular information from multireference quantum theory
• Beneficiário: Francisco Bolivar Correto Machado
• Modalidade de apoio: Auxílio à Pesquisa - Regular