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Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff and 210 more
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.
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Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., Pokhilko, P., White, A. F., Coons, M. P., Dempwolff, A. L., Gan, Z., Hait, D., Horn, P. R., Jacobson, L. D., Kaliman, I. A., Kußmann, J., Lange, A. W., Lao, K. U., Levine, D. S., … Krylov, A. I. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics, 155(8), 084801. https://doi.org/10.1063/5.0055522
Epifanovsky, Evgeny, et al. "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package." The Journal of Chemical Physics, vol. 155, no. 8, 2021, pp. 084801, https://doi.org/10.1063/5.0055522.
Epifanovsky, Evgeny, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, et al. "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package." The Journal of Chemical Physics 155, no. 8 (2021): 084801. https://doi.org/10.1063/5.0055522.
Epifanovsky E., Gilbert A. T. B., Feng X. [и др.] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package // The Journal of Chemical Physics. — 2021. — Vol. 155, № 8. — P. 084801. — URL: https://doi.org/10.1063/5.0055522
@article{epifanovsky2021software,
title = {{Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package}},
author = {Evgeny Epifanovsky and Andrew T. B. Gilbert and Xintian Feng and Joonho Lee and Yuezhi Mao and Narbe Mardirossian and Pavel Pokhilko and Alec F. White and Marc P. Coons and Adrian L. Dempwolff and Zhengting Gan and Diptarka Hait and Paul R. Horn and Leif D. Jacobson and Ilya A. Kaliman and Jörg Kußmann and Adrian W. Lange and Ka Un Lao and Daniel S. Levine and Jie Liu and Simon C. McKenzie and Adrian F. Morrison and Kaushik D. Nanda and Felix Plasser and Dirk R. Rehn and Marta L. Vidal and Zhi-Qiang You and Ying Zhu and Bushra Alam and Benjamin J. Albrecht and Abdulrahman Aldossary and Ethan C. Alguire and Josefine H. Andersen and Vishikh Athavale and Dennis L. Barton and Khadiza Begam and Andrew Behn and Nicole Bellonzi and Yves A. Bernard and Eric J. Berquist and Hugh G. A. Burton and Abel Carreras and Kevin Carter-Fenk and Romit Chakraborty and Alan D. Chien and Kristina D. Closser and D. Vale Cofer-Shabica and Saswata Dasgupta and Marc de Wergifosse and Jia Deng and Michael Diedenhofen and Hainam Do and Sebastian Ehlert and Po-Tung Fang and Shervin Fatehi and Qingguo Feng and Triet Friedhoff and James R. Gayvert and Qinghui Ge and Gergely Gidofalvi and Matthew B. Goldey and Joe Gomes and Cristina E. González‐Espinoza and Sahil Gulania and Anastasia O. Gunina and Magnus W. D. Hanson‐Heine and Phillip H. P. Harbach and Andreas Hauser and Michael F. Herbst and Mario Hernández Vera and Manuel Hodecker and Zachary C. Holden and Shannon E. Houck and Xunkun Huang and Kerwin Hui and Bang C. Huynh and Maxim Ivanov and Ádám Jász and Hyunjun Ji and Hanjie Jiang and Benjamin Kaduk and Sven Kähler and Kirill Khistyaev and Jaehoon Kim and Gergely Kis and Phil Klunzinger and Zsuzsanna Koczor-Benda and Joong Hoon Koh and Dmytro Kosenkov and Laura Koulias and Tim Kowalczyk and Caroline M. Krauter and Karl Y. Kue and Alexander A. Kunitsa and Thomas Kus and István Ladjánszki and Arie Landau and Keith V. Lawler and Daniel Lefrancois and Susi Lehtola and Run R. Li and Yi‐Pei Li and Jiashu Liang and Marcus D. Liebenthal and Hung-Hsuan Lin and You-Sheng Lin and Fenglai Liu and Kuan‐Yu Liu and Matthias Loipersberger and Arne Luenser and Aaditya Manjanath and Prashant Uday Manohar and Erum Mansoor and Samuel F. Manzer and Shan-Ping Mao and Aleksandr V. Marenich and Thomas Markovich and Stephen Mason and Simon A. Maurer and Peter F. McLaughlin and Maximilian F. S. J. Menger and Jan‐Michael Mewes and Stefanie A. Mewes and Pierpaolo Morgante and J. Wayne Mullinax and Katherine J. Oosterbaan and Garrette Pauley Paran and Alexander C. Paul and Suranjan K. Paul and Fabijan Pavošević and Zheng Pei and Stefan Prager and Emil I. Proynov and Ádám Rák and Eloy Ramos‐Cordoba and Bhaskar Rana and Alan E. Rask and Adam Rettig and Ryan M. Richard and Fazle Rob and Elliot C. Rossomme and Tarek Scheele and Maximilian Scheurer and Matthias Schneider and Nickolai Sergueev and Shaama Mallikarjun Sharada and Wojciech Skomorowski and David W. Small and Christopher Johannes Stein and Yu-Chuan Su and Eric Jon Sundstrom and Zhen Tao and Jonathan Thirman and Gábor János Tornai and Takashi Tsuchimochi and Norm M. Tubman and Srimukh Prasad Veccham and Oleg A. Vydrov and Jan Wenzel and Jon Witte and Atsushi Yamada and Kun Yao and Sina Yeganeh and Shane R. Yost and Alexander Zech and Igor Ying Zhang and Xing Zhang and Yu Adam Zhang and Dmitry Zuev and Alán Aspuru‐Guzik and Alexis T. Bell and Nicholas A. Besley and Ksenia B. Bravaya and Bernard R. Brooks and David Casanova and Jeng‐Da Chai and Sonia Coriani and Christopher J. Cramer and György Cserey and A. Eugene DePrince and Robert A. DiStasio and Andreas Dreuw and Barry D. Dunietz and Thomas R. Furlani and William A. Goddard and Sharon Hammes‐Schiffer and Teresa L. Head-Gordon and Warren J. Hehre and Chao‐Ping Hsu and Thomas‐C. Jagau and Yousung Jung and Andreas Klamt and Jing Kong and Daniel S. Lambrecht and WanZhen Liang and Nicholas J. Mayhall and C. William McCurdy and Jeffrey B. Neaton and Christian Ochsenfeld and John Parkhill and Roberto Peverati and Vitaly A. Rassolov and Yihan Shao and Lyudmila V. Slipchenko and Tim Stauch and Ryan P. Steele and Joseph Eli Subotnik and Alex J. W. Thom and Alexandre Tkatchenko and Donald G. Truhlar and Troy Van Voorhis and Tomasz A. Wesołowski and K. Birgitta Whaley and H. Lee Woodcock and Paul Martin Zimmerman and Shirin Faraji and Peter M. W. Gill and Martin Head‐Gordon and John M. Herbert and Anna I. Krylov},
journal = {The Journal of Chemical Physics},
year = {2021},
volume = {155},
number = {8},
pages = {084801},
doi = {10.1063/5.0055522},
url = {https://doi.org/10.1063/5.0055522}
}TY - JOUR AU - Epifanovsky, Evgeny AU - Gilbert, Andrew T. B. AU - Feng, Xintian AU - Lee, Joonho AU - Mao, Yuezhi AU - Mardirossian, Narbe AU - Pokhilko, Pavel AU - White, Alec F. AU - Coons, Marc P. AU - Dempwolff, Adrian L. AU - Gan, Zhengting AU - Hait, Diptarka AU - Horn, Paul R. AU - Jacobson, Leif D. AU - Kaliman, Ilya A. AU - Kußmann, Jörg AU - Lange, Adrian W. AU - Lao, Ka Un AU - Levine, Daniel S. AU - Liu, Jie AU - McKenzie, Simon C. AU - Morrison, Adrian F. AU - Nanda, Kaushik D. AU - Plasser, Felix AU - Rehn, Dirk R. AU - Vidal, Marta L. AU - You, Zhi-Qiang AU - Zhu, Ying AU - Alam, Bushra AU - Albrecht, Benjamin J. AU - Aldossary, Abdulrahman AU - Alguire, Ethan C. AU - Andersen, Josefine H. AU - Athavale, Vishikh AU - Barton, Dennis L. AU - Begam, Khadiza AU - Behn, Andrew AU - Bellonzi, Nicole AU - Bernard, Yves A. AU - Berquist, Eric J. AU - Burton, Hugh G. A. AU - Carreras, Abel AU - Carter-Fenk, Kevin AU - Chakraborty, Romit AU - Chien, Alan D. AU - Closser, Kristina D. AU - Cofer-Shabica, D. Vale AU - Dasgupta, Saswata AU - Wergifosse, Marc de AU - Deng, Jia AU - Diedenhofen, Michael AU - Do, Hainam AU - Ehlert, Sebastian AU - Fang, Po-Tung AU - Fatehi, Shervin AU - Feng, Qingguo AU - Friedhoff, Triet AU - Gayvert, James R. AU - Ge, Qinghui AU - Gidofalvi, Gergely AU - Goldey, Matthew B. AU - Gomes, Joe AU - González‐Espinoza, Cristina E. AU - Gulania, Sahil AU - Gunina, Anastasia O. AU - Hanson‐Heine, Magnus W. D. AU - Harbach, Phillip H. P. AU - Hauser, Andreas AU - Herbst, Michael F. AU - Vera, Mario Hernández AU - Hodecker, Manuel AU - Holden, Zachary C. AU - Houck, Shannon E. AU - Huang, Xunkun AU - Hui, Kerwin AU - Huynh, Bang C. AU - Ivanov, Maxim AU - Jász, Ádám AU - Ji, Hyunjun AU - Jiang, Hanjie AU - Kaduk, Benjamin AU - Kähler, Sven AU - Khistyaev, Kirill AU - Kim, Jaehoon AU - Kis, Gergely AU - Klunzinger, Phil AU - Koczor-Benda, Zsuzsanna AU - Koh, Joong Hoon AU - Kosenkov, Dmytro AU - Koulias, Laura AU - Kowalczyk, Tim AU - Krauter, Caroline M. AU - Kue, Karl Y. AU - Kunitsa, Alexander A. AU - Kus, Thomas AU - Ladjánszki, István AU - Landau, Arie AU - Lawler, Keith V. AU - Lefrancois, Daniel AU - Lehtola, Susi AU - Li, Run R. AU - Li, Yi‐Pei AU - Liang, Jiashu AU - Liebenthal, Marcus D. AU - Lin, Hung-Hsuan AU - Lin, You-Sheng AU - Liu, Fenglai AU - Liu, Kuan‐Yu AU - Loipersberger, Matthias AU - Luenser, Arne AU - Manjanath, Aaditya AU - Manohar, Prashant Uday AU - Mansoor, Erum AU - Manzer, Samuel F. AU - Mao, Shan-Ping AU - Marenich, Aleksandr V. AU - Markovich, Thomas AU - Mason, Stephen AU - Maurer, Simon A. AU - McLaughlin, Peter F. AU - Menger, Maximilian F. S. J. AU - Mewes, Jan‐Michael AU - Mewes, Stefanie A. AU - Morgante, Pierpaolo AU - Mullinax, J. Wayne AU - Oosterbaan, Katherine J. AU - Paran, Garrette Pauley AU - Paul, Alexander C. AU - Paul, Suranjan K. AU - Pavošević, Fabijan AU - Pei, Zheng AU - Prager, Stefan AU - Proynov, Emil I. AU - Rák, Ádám AU - Ramos‐Cordoba, Eloy AU - Rana, Bhaskar AU - Rask, Alan E. AU - Rettig, Adam AU - Richard, Ryan M. AU - Rob, Fazle AU - Rossomme, Elliot C. AU - Scheele, Tarek AU - Scheurer, Maximilian AU - Schneider, Matthias AU - Sergueev, Nickolai AU - Sharada, Shaama Mallikarjun AU - Skomorowski, Wojciech AU - Small, David W. AU - Stein, Christopher Johannes AU - Su, Yu-Chuan AU - Sundstrom, Eric Jon AU - Tao, Zhen AU - Thirman, Jonathan AU - Tornai, Gábor János AU - Tsuchimochi, Takashi AU - Tubman, Norm M. AU - Veccham, Srimukh Prasad AU - Vydrov, Oleg A. AU - Wenzel, Jan AU - Witte, Jon AU - Yamada, Atsushi AU - Yao, Kun AU - Yeganeh, Sina AU - Yost, Shane R. AU - Zech, Alexander AU - Zhang, Igor Ying AU - Zhang, Xing AU - Zhang, Yu Adam AU - Zuev, Dmitry AU - Aspuru‐Guzik, Alán AU - Bell, Alexis T. AU - Besley, Nicholas A. AU - Bravaya, Ksenia B. AU - Brooks, Bernard R. AU - Casanova, David AU - Chai, Jeng‐Da AU - Coriani, Sonia AU - Cramer, Christopher J. AU - Cserey, György AU - DePrince, A. Eugene AU - DiStasio, Robert A. AU - Dreuw, Andreas AU - Dunietz, Barry D. AU - Furlani, Thomas R. AU - Goddard, William A. AU - Hammes‐Schiffer, Sharon AU - Head-Gordon, Teresa L. AU - Hehre, Warren J. AU - Hsu, Chao‐Ping AU - Jagau, Thomas‐C. AU - Jung, Yousung AU - Klamt, Andreas AU - Kong, Jing AU - Lambrecht, Daniel S. AU - Liang, WanZhen AU - Mayhall, Nicholas J. AU - McCurdy, C. William AU - Neaton, Jeffrey B. AU - Ochsenfeld, Christian AU - Parkhill, John AU - Peverati, Roberto AU - Rassolov, Vitaly A. AU - Shao, Yihan AU - Slipchenko, Lyudmila V. AU - Stauch, Tim AU - Steele, Ryan P. AU - Subotnik, Joseph Eli AU - Thom, Alex J. W. AU - Tkatchenko, Alexandre AU - Truhlar, Donald G. AU - Voorhis, Troy Van AU - Wesołowski, Tomasz A. AU - Whaley, K. Birgitta AU - Woodcock, H. Lee AU - Zimmerman, Paul Martin AU - Faraji, Shirin AU - Gill, Peter M. W. AU - Head‐Gordon, Martin AU - Herbert, John M. AU - Krylov, Anna I. TI - Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package JO - The Journal of Chemical Physics VL - 155 IS - 8 SP - 084801 PY - 2021 DA - 2021/08/23 DO - 10.1063/5.0055522 UR - https://doi.org/10.1063/5.0055522 ER -
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