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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,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,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,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,Jae-Hoon 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,Darragh 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,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

Chemistry

Excited state

Quantum chemistry

2014

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.

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“Advances in molecular quantum chemistry contained in the Q-Chem 4 program package” is a paper by 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 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 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 Jae-Hoon 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 Darragh 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 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 published in 2014. It has an Open Access status of “green”. You can read and download a PDF Full Text of this paper here.