Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao; Zhengting Gan; Evgeny Epifanovsky; Andrew T. B. Gilbert; Michael Wormit; Joerg 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 Kus; Arie Landau; Jie Liu; Emil I. 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 A. Bernard; Eric Berquist; Kai Brandhorst; Ksenia B. Bravaya; Shawn T. Brown; David Casanova; Chun-Min 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; Laszlo Fusti-Molnar; An Ghysels; Anna Golubeva-Zadorozhnaya; Joseph Gomes; Magnus W. D. Hanson-Heine; Philipp H. P. Harbach; Andreas W. 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; Adele D. Laurent; Keith V. Lawler; Sergey V. Levchenko; Ching Yeh Lin; Fenglai Liu; Ester Livshits; Rohini C. Lochan; Arne Luenser; Prashant 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; Darragh P. O'Neill; John A. Parkhill; Trilisa M. Perrine; Roberto Peverati; Alexander Prociuk; Dirk R. Rehn; Edina Rosta; Nicholas J. Russ; Shaama M. Sharada; Sandeep Sharma; David W. Small; Alexander Sodt; Tamar Stein; David Stueck; Yu-Chuan Su; Alex J. W. Thom; Takashi Tsuchimochi; Vitalii Vanovschi; Leslie Vogt; Oleg Vydrov; Tao Wang; Mark A. Watson; Jan Wenzel; Alec 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 K. L. 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; Alan 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

doi:10.1080/00268976.2014.952696

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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T. B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, …

Molecular physics, Vol.113(2), pp.184-215

01-17-2015

DOI: https://doi.org/10.1080/00268976.2014.952696

Abstract

Chemistry

Chemistry, Physical

Physical Sciences

Physics

Physics, Atomic, Molecular & Chemical

Science & Technology

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 Moller-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 Cr-2 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.

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Title: Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Creators: Yihan Shao - Q Chem (United States)
Zhengting Gan - Q Chem (United States)
Evgeny Epifanovsky - University of Southern California
Andrew T. B. Gilbert - Australian National University
Michael Wormit - Interdisciplinary Center for Scientific Computing
Joerg Kussmann - Ludwig-Maximilians-Universität München
Adrian W. Lange - The 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 - The Ohio State University
Ilya Kaliman - Purdue University West Lafayette
Rustam Z. Khaliullin - University of California, Berkeley
Tomasz Kus - University of Southern California
Arie Landau - University of Southern California
Jie Liu - The Ohio State University
Emil I. Proynov - Q Chem (United States)
Young Min Rhee - University of California, Berkeley
Ryan M. Richard - The Ohio State University
Mary A. Rohrdanz - The Ohio State University
Ryan P. Steele - University of Utah
Eric J. Sundstrom - University of California, Berkeley
H. Lee Woodcock - University of South Florida
Paul M. Zimmerman - University of Michigan
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 - Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Kai Brandhorst - University of California, Berkeley
Ksenia B. Bravaya - University of Southern California
Shawn T. Brown - Q Chem (United States)
David Casanova - Donostia International Physics Center
Chun-Min Chang - Q Chem (United States)
Yunqing Chen - University of Michigan
Siu Hung Chien - Q Chem (United States)
Kristina D. Closser - Q Chem (United States)
Deborah L. Crittenden - Australian National University
Michael Diedenhofen - OCOSMOl GmbH & Co KG, Leverkusen, Germany
Robert A. DiStasio - 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 Utah
Laszlo Fusti-Molnar - Q Chem (United States)
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 - Interdisciplinary Center for Scientific Computing
Andreas W. Hauser - University of California, Berkeley
Edward G. Hohenstein - Georgia Institute of Technology
Zachary C. Holden - The Ohio State University
Thomas-C. Jagau - University of Southern California
Hyunjun Ji - Korea Advanced Institute of Science and Technology
Benjamin Kaduk - Massachusetts Institute of Technology
Kirill Khistyaev - University of Southern California
Jaehoon Kim - Korea Adv Inst Sci & Technol, Grad Sch EEWS, Taejon 305701, South Korea
Jihan Kim - University of California, Berkeley
Rollin A. King - Bethel University
Phil Klunzinger - Wavefunction Inc, Irvine, CA USA
Dmytro Kosenkov - Purdue University West Lafayette
Tim Kowalczyk - Massachusetts Institute of Technology
Caroline M. Krauter - Interdisciplinary Center for Scientific Computing
Ka Un Lao - The Ohio State University
Adele D. Laurent - University of Southern California
Keith V. Lawler - University of California, Berkeley
Sergey V. Levchenko - University of Southern California
Ching Yeh Lin - Australian National University
Fenglai Liu - SUNY Buffalo, Ctr Computat Res, Buffalo, NY 14260 USA
Ester Livshits - Hebrew University of Jerusalem
Rohini C. Lochan - University of California, Berkeley
Arne Luenser - Ludwig-Maximilians-Universität München
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
Simon A. Maurer - Ludwig-Maximilians-Universität München
Nicholas J. Mayhall - University of California, Berkeley
Eric Neuscamman - University of California, Berkeley
C. Melania Oana - University of Southern California
Roberto Olivares-Amaya - Princeton University
Darragh P. O'Neill - Canberra (United Kingdom)
John A. Parkhill - University of California, Berkeley
Trilisa M. Perrine - University of Michigan
Roberto Peverati - University of Minnesota
Alexander Prociuk - University of Michigan
Dirk R. Rehn - Interdisciplinary Center for Scientific Computing
Edina Rosta - University of Southern California
Nicholas J. Russ - Q Chem (United States)
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 Univ Jerusalem, Chaim Weizmann Inst Chem, Jerusalem, Israel
David Stueck - Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Yu-Chuan Su - Natl Taiwan Univ, Dept Phys, Taipei 10764, Taiwan
Alex J. W. Thom - Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Takashi Tsuchimochi - MIT, Dept Chem, Cambridge, MA 02139 USA
Vitalii Vanovschi - Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Leslie Vogt - Harvard University
Oleg Vydrov - MIT, Dept Chem, Cambridge, MA 02139 USA
Tao Wang - Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Mark A. Watson - Harvard University
Jan Wenzel - Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Heidelberg, Germany
Alec White - Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Christopher F. Williams - Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA
Jun Yang - Princeton University
Sina Yeganeh - MIT, Dept Chem, Cambridge, MA 02139 USA
Shane R. Yost - MIT, Dept Chem, Cambridge, MA 02139 USA
Zhi-Qiang You - Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA
Igor Ying Zhang - Fudan University
Xing Zhang - Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA
Yan Zhao - Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
Bernard R. Brooks - NIH, Computat Biophys Sect, Heart Lung & Blood Inst, Bethesda, MD 20892 USA
Garnet K. L. Chan - Princeton University
Daniel M. Chipman - Univ Notre Dame, Radiat Lab, Notre Dame, IN 46556 USA
Christopher J. Cramer - Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
William A. Goddard - CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA
Mark S. Gordon - Iowa State University
Warren J. Hehre - Wavefunction Inc, Irvine, CA USA
Andreas Klamt - OCOSMOl GmbH & Co KG, Leverkusen, Germany
Henry F. Schaefer - Univ Georgia, Dept Chem, Athens, GA 30602 USA
Michael W. Schmidt - Iowa State University
C. David Sherrill - Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Donald G. Truhlar - Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
Arieh Warshel - Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Xin Xu - Fudan University
Alan Aspuru-Guzik - Harvard University
Roi Baer - Hebrew Univ Jerusalem, Chaim Weizmann Inst Chem, Jerusalem, Israel
Alexis T. Bell - Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Nicholas A. Besley - Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
Jeng-Da Chai - Natl Taiwan Univ, Dept Phys, Taipei 10764, Taiwan
Andreas Dreuw - Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Heidelberg, Germany
Barry D. Dunietz - Kent State University
Thomas R. Furlani - SUNY Buffalo, Ctr Computat Res, Buffalo, NY 14260 USA
Steven R. Gwaltney - Mississippi State University
Chao-Ping Hsu - Acad Sinica, Inst Chem, Taipei, Taiwan
Yousung Jung - Korea Adv Inst Sci & Technol, Grad Sch EEWS, Taejon 305701, South Korea
Jing Kong - Q Chem (United States)
Daniel S. Lambrecht - Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
WanZhen Liang - Xiamen University
Christian Ochsenfeld - Univ Munich LMU, Dept Chem, Munich, Germany
Vitaly A. Rassolov
Lyudmila V. Slipchenko - Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA
Joseph E. Subotnik - Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
Troy Van Voorhis - MIT, Dept Chem, Cambridge, MA 02139 USA
John M. Herbert - Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA
Anna I. Krylov - Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Peter M. W. Gill - Canberra (United Kingdom)
Martin Head-Gordon - Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
Publication Details: Molecular physics, Vol.113(2), pp.184-215
Publisher: Taylor & Francis; ABINGDON
Number of pages: 32
Grant note: National Science Foundation; National Science Foundation (NSF) 1361178 / Direct For Mathematical & Physical Scien; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS) DE-SC0011297 / Department of Energy; United States Department of Energy (DOE) 2R44GM073408; 2R44GM069255; 1R43GM086987; 2R44GM076847; 2R44GM081928; 2R44GM084555; 1R43GM096678 / National Institutes of Health; United States Department of Health & Human Services; National Institutes of Health (NIH) - USA
Identifiers: 99383437110206570
Academic Unit: Department of Chemistry & Physics
Language: English
Resource Type: Journal article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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