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

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 1 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 2 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 3 Yan Zhao Bernard R. Brooks Garnet K. L. Chan Daniel M. Chipman Christopher J. Cramer 4, 5 William A. Goddard Mark S. Gordon Warren J. Hehre Andreas Klamt 6, 7 Henry F. Schaefer Michael W. Schmidt C. David Sherrill Donald G. Truhlar 8, 9 Arieh Warshel Xin Xu 10 Alan Aspuru-Guzik Roi Baer Alexis T. Bell Nicholas A. Besley Jeng-Da Chai Andreas Dreuw 11 Barry D. Dunietz Thomas R. Furlani Steven R. Gwaltney Chao-Ping Hsu Yousung Jung Jing Kong 12 Daniel S. Lambrecht Wanzhen Liang Christian Ochsenfeld 13 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 2 Yihan Shao Zhengting Gan Evgeny Epifanovsky Andrew T. B. Gilbert Michael Wormit 11 Joerg Kussmann 14 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 15 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 6 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 16 Rollin A. King Phil Klunzinger Dmytro Kosenkov Tim Kowalczyk Caroline M. Krauter Ka Un Lao Adele D. Laurent 17 Keith V. Lawler Sergey V. Levchenko Ching Yeh Lin
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 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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https://hal.archives-ouvertes.fr/hal-01389004
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Submitted on : Thursday, October 27, 2016 - 7:26:50 PM
Last modification on : Thursday, January 13, 2022 - 12:00:20 PM

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Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, et al.. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics, Taylor & Francis, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩. ⟨hal-01389004⟩

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