Authors

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 UniversityFollow
Warren J. Hehre, Wavefunction Inc.
Andreas Klamt, COSMOlogic GmbH & Co. KG
Henry G. Schaefer III, University of Georgia
Michael Schmidt, Iowa State UniversityFollow
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

Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2015

Journal or Book Title

Molecular Physics: An International Journal at the Interface Between Chemistry and Physics

Volume

113

Issue

2

First Page

184

Last Page

215

DOI

10.1080/00268976.2014.952696

Abstract

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.

Comments

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.

Rights

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.

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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