Chemical Theory for Complex Systems

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CRC International Symposium in Strasbourg: Chemical Theory for Complex Systems March 7-8, 2013, ISIS Hall, Université de Strasbourg, France http://www.cat.hokudai.ac.jp/crc-ctcs1/ (Please register from the Website) E-mail: [email protected] Organizer: Catalysis Research Center (CRC), Hokkaido University Co-organizer: Fukui Institute for Fundamental Chemistry, Kyoto University, Université de Strasbourg Conference Chairs: Chantal Daniel, Shigeyoshi Sakaki Organizing Committee: Kiyotaka Asakura (CRC), Jun-ya Hasegawa (CRC), Chantal Daniel (Univ. Strasbourg), Shigeyoshi Sakaki (Kyoto Univ.), Koichi Yamashita (The Univ. Tokyo) Keynote Speakers (Alphabetical) Martin Karplus (Harvard) William H. Miller (Berkeley) Keiji Morokuma (Kyoto) Plenary Lecturers Joel M. Bowman Department of Chemistry, Emory University, USA Odile Eisenstein Institut Charles Gerhardt Montpellier, CNRS-Université Montpellier 2, France Gernot Frenking Fachbereich Chemie, Philipps-Universität Marburg, Germany William A. Goddard, III Materials and Process Simulation Center, California Institute of Technology, USA Kimihiko Hirao Advanced Science Institute, RIKEN, Japan Hiroshi Nakatsuji Quantum Chemistry Research Institute (QCRI), Japan Iwao Ohmine Institute for Molecular Science, Japan Henry F. Schaefer, III Center for Computational Quantum Chemistry, University of Georgia, USA George C. Schatz Department of Chemistry, Northwestern University, USA Per E. M. Siegbahn Department of Physics, Stockholm University, Sweden Walter Thiel Max-Planck-Institut für Kohlenforschung, Germany Invited Lecturers Chantal Daniel Laboratoire de Chimie Quantique, CNRS-Université de Strasbourg, France Feliu Maseras Institute of Chemical Research of Catalonia (ICIQ), Spain Djamaladdin G. Musaev Cherry L. Emerson Center for Scientific Computation, Emory University, USA Tetsuya Taketsugu Graduate School of Science, Hokkaido University, Japan Catalysis Research Center has been conducting a series of the CRC International Symposium in abroad since 2005. We finished the first term and restarted a new series on theory and computation chemistry which have a strong connection with catalysts. We succeeded to invite top-level scientists on theoretical and computational chemistry as listed above. We heartily invite all of you to this symposium. Please visit our homepage. Thanks. .

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Semiempirical Quantum-Chemical Methods Max-Planck-Institut Für
Max-Planck-Institut für Kohlenforschung This is the peer reviewed version of the following article: WIREs Comput. Mol. Sci. 4, 145-157 (2014), which has been published in final form at https://doi.org/10.1002/wcms.1161. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self- Archived Versions. Semiempirical quantum-chemical methods Walter Thiel Max-Planck-Institut für Kohlenforschung Kaiser-Wilhelm-Platz 1, 45470 Mülheim, Germany [email protected] Abstract The semiempirical methods of quantum chemistry are reviewed, with emphasis on established NDDO-based methods (MNDO, AM1, PM3) and on the more recent orthogonalization-corrected methods (OM1, OM2, OM3). After a brief historical overview, the methodology is presented in non- technical terms, covering the underlying concepts, parameterization strategies, and computational aspects, as well as linear scaling and hybrid approaches. The application section addresses selected recent benchmarks and surveys ground-state and excited-state studies, including recent OM2- based excited-state dynamics investigations. Introduction Quantum mechanics provides the conceptual framework for understanding chemistry and the theoretical foundation for computational methods that model the electronic structure of chemical compounds. There are three types of such approaches: Quantum-chemical ab initio methods provide a convergent path to the exact solution of the Schrödinger equation and can therefore give “the right answer for the right reason”, but they are costly and thus restricted to relatively small molecules (at least in the case of the highly accurate correlated approaches). Density functional theory (DFT) has become the workhorse of computational chemistry because of its favourable price/performance ratio, allowing for fairly accurate calculations on medium-size molecules, but there is no systematic path of improvement in spite of the first-principles character of DFT.
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