Krylov.2021

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, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I. Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrince, Robert A. DiStasio, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert, Anna I. Krylov. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics, 155(8), 2021.

Abstract

{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.}

Keyword

[ Ab initio development ]

BibTex Reference

@article{Krylov.2021,
   Author = {Epifanovsky, Evgeny and Gilbert, Andrew T. B. and Feng, Xintian and Lee, Joonho and Mao, Yuezhi and Mardirossian, Narbe and Pokhilko, Pavel and White, Alec F. and Coons, Marc P. and Dempwolff, Adrian L. and Gan, Zhengting and Hait, Diptarka and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Kussmann, Jörg and Lange, Adrian W. and Lao, Ka Un and Levine, Daniel S. and Liu, Jie and McKenzie, Simon C. and Morrison, Adrian F. and Nanda, Kaushik D. and Plasser, Felix and Rehn, Dirk R. and Vidal, Marta L. and You, Zhi-Qiang and Zhu, Ying and Alam, Bushra and Albrecht, Benjamin J. and Aldossary, Abdulrahman and Alguire, Ethan and Andersen, Josefine H. and Athavale, Vishikh and Barton, Dennis and Begam, Khadiza and Behn, Andrew and Bellonzi, Nicole and Bernard, Yves A. and Berquist, Eric J. and Burton, Hugh G. A. and Carreras, Abel and Carter-Fenk, Kevin and Chakraborty, Romit and Chien, Alan D. and Closser, Kristina D. and Cofer-Shabica, Vale and Dasgupta, Saswata and Wergifosse, Marc de and Deng, Jia and Diedenhofen, Michael and Do, Hainam and Ehlert, Sebastian and Fang, Po-Tung and Fatehi, Shervin and Feng, Qingguo and Friedhoff, Triet and Gayvert, James and Ge, Qinghui and Gidofalvi, Gergely and Goldey, Matthew and Gomes, Joe and González-Espinoza, Cristina E. and Gulania, Sahil and Gunina, Anastasia O. and Hanson-Heine, Magnus W. D. and Harbach, Phillip H. P. and Hauser, Andreas and Herbst, Michael F. and Vera, Mario Hernández and Hodecker, Manuel and Holden, Zachary C. and Houck, Shannon and Huang, Xunkun and Hui, Kerwin and Huynh, Bang C. and Ivanov, Maxim and Jász, Ádám and Ji, Hyunjun and Jiang, Hanjie and Kaduk, Benjamin and Kähler, Sven and Khistyaev, Kirill and Kim, Jaehoon and Kis, Gergely and Klunzinger, Phil and Koczor-Benda, Zsuzsanna and Koh, Joong Hoon and Kosenkov, Dimitri and Koulias, Laura and Kowalczyk, Tim and Krauter, Caroline M. and Kue, Karl and Kunitsa, Alexander and Kus, Thomas and Ladjánszki, István and Landau, Arie and Lawler, Keith V. and Lefrancois, Daniel and Lehtola, Susi and Li, Run R. and Li, Yi-Pei and Liang, Jiashu and Liebenthal, Marcus and Lin, Hung-Hsuan and Lin, You-Sheng and Liu, Fenglai and Liu, Kuan-Yu and Loipersberger, Matthias and Luenser, Arne and Manjanath, Aaditya and Manohar, Prashant and Mansoor, Erum and Manzer, Sam F. and Mao, Shan-Ping and Marenich, Aleksandr V. and Markovich, Thomas and Mason, Stephen and Maurer, Simon A. and McLaughlin, Peter F. and Menger, Maximilian F. S. J. and Mewes, Jan-Michael and Mewes, Stefanie A. and Morgante, Pierpaolo and Mullinax, J. Wayne and Oosterbaan, Katherine J. and Paran, Garrette and Paul, Alexander C. and Paul, Suranjan K. and Pavošević, Fabijan and Pei, Zheng and Prager, Stefan and Proynov, Emil I. and Rák, Ádám and Ramos-Cordoba, Eloy and Rana, Bhaskar and Rask, Alan E. and Rettig, Adam and Richard, Ryan M. and Rob, Fazle and Rossomme, Elliot and Scheele, Tarek and Scheurer, Maximilian and Schneider, Matthias and Sergueev, Nickolai and Sharada, Shaama M. and Skomorowski, Wojciech and Small, David W. and Stein, Christopher J. and Su, Yu-Chuan and Sundstrom, Eric J. and Tao, Zhen and Thirman, Jonathan and Tornai, Gábor J. and Tsuchimochi, Takashi and Tubman, Norm M. and Veccham, Srimukh Prasad and Vydrov, Oleg and Wenzel, Jan and Witte, Jon and Yamada, Atsushi and Yao, Kun and Yeganeh, Sina and Yost, Shane R. and Zech, Alexander and Zhang, Igor Ying and Zhang, Xing and Zhang, Yu and Zuev, Dmitry and Aspuru-Guzik, Alán and Bell, Alexis T. and Besley, Nicholas A. and Bravaya, Ksenia B. and Brooks, Bernard R. and Casanova, David and Chai, Jeng-Da and Coriani, Sonia and Cramer, Christopher J. and Cserey, György and DePrince, A. Eugene and DiStasio, Robert A. and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Goddard, William A. and Hammes-Schiffer, Sharon and Head-Gordon, Teresa and Hehre, Warren J. and Hsu, Chao-Ping and Jagau, Thomas-C. and Jung, Yousung and Klamt, Andreas and Kong, Jing and Lambrecht, Daniel S. and Liang, WanZhen and Mayhall, Nicholas J. and McCurdy, C. William and Neaton, Jeffrey B. and Ochsenfeld, Christian and Parkhill, John A. and Peverati, Roberto and Rassolov, Vitaly A. and Shao, Yihan and Slipchenko, Lyudmila V. and Stauch, Tim and Steele, Ryan P. and Subotnik, Joseph E. and Thom, Alex J. W. and Tkatchenko, Alexandre and Truhlar, Donald G. and Voorhis, Troy Van and Wesolowski, Tomasz A. and Whaley, K. Birgitta and Woodcock, H. Lee and Zimmerman, Paul M. and Faraji, Shirin and Gill, Peter M. W. and Head-Gordon, Martin and Herbert, John M. and Krylov, Anna I.},
   Title = {{Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package}},
   Journal = {The Journal of Chemical Physics},
   Volume = {155},
   Number = {8},
   Year = {2021}
}

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