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Advances in molecularquantum chemistrycontained in theQ-Chem 4 programpackage Yihan ShaoZhengting GanEvgeny Epifanovsky2014 год

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Полный текстСтраница публикацииПубликация в OpenAlex
Аннотация: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.
Год издания: 2014
Авторы: Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T. B. Gilbert, Michael Wormit, Jörg Kußmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kuś, Arie Landau, Jie Liu, Emil Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, C C Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio, Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, László Füsti-Molnár, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W. D. Hanson‐Heine, Philipp H. P. Harbach, Andreas Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas‐C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adèle D. Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Uday Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares‐Amaya, D.P. O'Neill, John Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama Mallikarjun Sharada, Sandeep Sharma, David W. Small, Alexander J. Sodt, Tamar Stein, David Stück, Yu-Chuan Su, Alex J. W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt-Maranto, Oleg A. Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec F. White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi‐Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet Kin‐Lic Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alán Aspuru–Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng‐Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao‐Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M. W. Gill, Martin Head‐Gordon
Издательство: Taylor & Francis
Источник: Molecular Physics
Ключевые слова: Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Catalysis and Oxidation Reactions
Другие ссылки: Molecular Physics (HTML)
HAL (Le Centre pour la Communication Scientifique Directe) (HTML)
hal.science (HTML)
eScholarship (California Digital Library) (PDF)
eScholarship (California Digital Library) (HTML)
Iowa State University Digital Repository (Iowa State University) (PDF)
Iowa State University Digital Repository (Iowa State University) (HTML)
ScholarWorks @ UTRGV (The University of Texas Rio Grande Valley) (PDF)
ScholarWorks @ UTRGV (The University of Texas Rio Grande Valley) (HTML)