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Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
  • Yihan Shao, Q-Chem Inc.
  • Zhengting Gan, Q-Chem Inc.
  • Evgeny Epifanovsky, Q-Chem Inc.
  • Andrew T. B. Gilbert, Australian National University
  • Michael Wormit, Ruprecht-Karls University
  • Joerg Kussmann, University of Munich
  • Adrian W. Lange, Ohio State University
  • Andrew Behn, University of California - Berkeley
  • Jia Deng, Australian National University
  • Xintian Feng, University of Southern California
  • Debashree Ghosh, University of Southern California
  • Matthew Goldey, University of California - Berkeley
  • Paul R. Horn, University of California - Berkeley
  • Leif D. Jacobson, Ohio State University
  • Ilya Kaliman, Purdue University
  • Rustam Z. Khaliullin, University of California - Berkeley
  • Tomasz Kuś, University of Southern California
  • Arie Landau, University of Southern California
  • Jie Liu, Xiamen University
  • Emil I. Proynov, Q-Chem Inc.
  • Young Min Rhee, University of California - Berkeley
  • Ryan M. Richard, Ohio State University
  • Mary A. Rohrdanz, Ohio State University
  • Ryan P. Steele, University of Utah
  • Eric J. Sundstrom, University of California - Berkeley
  • H. Lee Woodcock, III, Q-Chem Inc.
  • Paul M. Zimmerman, University of California - Berkeley
  • Dmitry Zuev, University of Southern California
  • Ben Albrecht, University of Pittsburgh
  • Ethan Alguire, University of Pennsylvania
  • Brian Austin, University of California - Berkeley
  • Gregory J. O. Beran, University of California - Riverside
  • Yves A. Bernard, University of Southern California
  • Eric Berquist, Q-Chem Inc.
  • Kai Brandhorst, University of California - Berkeley
  • Ksenia B. Bravaya, University of Southern California
  • Shawn T. Brown, Q-Chem Inc.
  • David Casanova, University of California - Berkeley
  • Chun-Min Chang, Q-Chem Inc.
  • Yunqing Chen, University of Michigan
  • Siu Hung Chien, Q-Chem Inc.
  • Kristina D. Closser, Q-Chem Inc.
  • Deborah L. Crittenden, Australian National University
  • Michael Diedenhofen, COSMOlogic GmbH & Co. KG
  • Robert A. DiStasio, Jr., University of California - Berkeley
  • Hainam Do, University of Nottingham
  • Anthony D. Dutoi, University of the Pacific
  • Richard G. Edgar, Harvard University
  • Shervin Fatehi, University of Pennsylvania
  • Laszlo Fusti-Molnar, Q-Chem Inc.
  • An Ghysels, National Institutes of Health
  • Anna Golubeva-Zadorozhnaya, University of Southern California
  • Joseph Gomes, University of California - Berkeley
  • Magnus W. D. Hanson-Heine, University of Nottingham
  • Philipp H. P. Harbach, Ruprecht-Karls University
  • Andreas W. Hauser, University of California - Berkeley
  • Edward G. Hohenstein, Georgia Institute of Technology
  • Zachary C. Holden, Ohio State University
  • Thomas-C. Jagau, University of Southern California
  • Hyunjun Ji, KAIST
  • Benjamin Kaduk, Massachusetts Institute of Technology
  • Kirill Khistyaev, University of Southern California
  • Jaehoon Kim, KAIST
  • Jihan Kim, University of California - Berkeley
  • Rollin A. King, Bethel University
  • Phil Klunzinger, Wavefunction Inc.
  • Dmytro Kosenkov, Purdue University
  • Tim Kowalczyk, Massachusetts Institute of Technology
  • Caroline M. Krauter, Ruprecht-Karls University
  • Ka Un Lao, Ohio State University
  • Adèle D. Laurent, University of Southern California
  • Keith B. Lawler, University of California - Berkeley
  • Sergey V. Levchenko, University of Southern California
  • Ching Yeh Lin, Australian National University
  • Fenglai Liu, Q-Chem Inc.
  • Ester Livshits, Hebrew University of Jerusalem
  • Rohini C. Lochan, University of California - Berkeley
  • Arne Luenser, University of Munich
  • Prashant Manohar, University of Southern California
  • Samuel F. Manzer, University of California - Berkeley
  • Shan-Ping Mao, National Taiwan University
  • Narbe Mardirossian, University of California - Berkeley
  • Aleksandr V. Marenich, University of Minnesota - Twin Cities
  • Simon A. Maurer, University of Munich
  • Nicholas J. Mayhall, University of California - Berkeley
  • Eric Neuscamman, University of California - Berkeley
  • C. Melania Oana, University of Southern California
  • Roberto Olivares-Amaya, Harvard University
  • Darragh P. O'Neill, Australian National University
  • John A. Parkhill, University of California - Berkeley
  • Trilisa M. Perrine, Michigan State University
  • Roberto Peverati, University of Minnesota - Twin Cities
  • Alexander Prociuk, University of Michigan
  • Dirk R. Rehn, Ruprecht-Karls University
  • Edina Rosta, University of Southern California
  • Nicholas J. Russ, Q-Chem Inc.
  • Shaama M. Sharada, University of California - Berkeley
  • Sandeep Sharma, Princeton University
  • David W. Small, University of California - Berkeley
  • Alexander Sodt, University of California - Berkeley
  • Tamar Stein, Hebrew University of Jerusalem
  • David Stück, University of California - Berkeley
  • Yu-Chuan Su, National Taiwan University
  • Alex J. W. Thom, University of California - Berkeley
  • Takashi Tsuchimochi, Massachusetts Institute of Technology
  • Vitalii Vanovschi, University of Southern California
  • Leslie Vogt, Harvard University
  • Oleg Vydrov, Massachusetts Institute of Technology
  • Tao Wang, University of Southern California
  • Mark A. Watson, Princeton University
  • Jan Wenzel, Ruprecht-Karls University
  • Alec White, University of California - Berkeley
  • Christopher F. Williams, Ohio State University
  • Jun Yang, Princeton University
  • Sina Yeganeh, Massachusetts Institute of Technology
  • Shane R. Yost, University of California - Berkeley
  • Zhi-Qiang You, Academia Sinica
  • Igor Ying Zhang, Fudan University
  • Xing Zhang, Ohio State University
  • Yan Zhao, University of Minnesota - Twin Cities
  • Bernard R. Brooks, Georgia Institute of Technology
  • Garnet K. L. Chan, Princeton University
  • Daniel M. Chipman, University of Notre Dame
  • Christopher J. Cramer, University of Minnesota - Twin Cities
  • William A. Goddard, III, California Institute of Technology
  • Mark S. Gordon, Iowa State University
  • Warren J. Hehre, Wavefunction Inc.
  • Andreas Klamt, COSMOlogic GmbH & Co. KG
  • Henry G. Schaefer, III, University of Georgia
  • Michael Schmidt, Iowa State University
  • C. David Sherill, Georgia Institute of Technology
  • Donald G. Truhlar, University of Minnesota - Twin Cities
  • Arieh Warshel, University of Southern California
  • Xin Xu, Fudan University
  • Alán Aspuru-Guzik, University of Munich
  • Roi Baer, Hebrew University of Jerusalem
  • Alexis T. Bell, University of California - Berkeley
  • Nicholas A. Besley, University of Nottingham
  • Jeng-Da Chai, National Taiwan University
  • Andreas Dreuw, Ruprecht-Karls University
  • Barry D. Dunietz, Kent State University
  • Thomas R. Furlani, SUNY at Buffalo
  • Steven R. Gwaltney, Mississippi State University
  • Chao-Ping Hsu, Academia Sinica
  • Yousung Jung, KAIST
  • Jing Kong, Q-Chem Inc.
  • Daniel S. Lambrecht, Q-Chem Inc.
  • WanZhen Liang, Xiamen University
  • Christian Ochsenfeld, University of Munich
  • Vitaly A. Rassolov, University of South Carolina
  • Lyudmila V. Slipchenko, Purdue University
  • Joseph E. Subotnik, University of Pennsylvania
  • Troy Van Voorhis, Massachusetts Institute of Technology
  • John M. Herbert, Ohio State University
  • Anna I. Krylov, University of Southern California
  • Peter M. W. Gill, Australian National University
  • Martin Head-Gordon, University of California - Berkeley
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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.

This article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014.952696.

Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.
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Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T. B. Gilbert, et al.. "Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package" Molecular Physics: An International Journal at the Interface Between Chemistry and Physics Vol. 113 Iss. 2 (2015) p. 184 - 215
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