Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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

doi:10.1063/5.0055522

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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

Research output: Contribution to journal › Article › peer-review

1238 Scopus citations

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.

Original language	English (US)
Article number	084801
Journal	Journal of Chemical Physics
Volume	155
Issue number	8
DOIs	https://doi.org/10.1063/5.0055522
State	Published - Aug 28 2021

Bibliographical note

Funding Information:
Electronic structure software development at Q-Chem has been supported during the period reviewed in this paper by SBIR grants from the National Institutes of Health (Grants Nos. R43GM096678, R43GM121126, R43GM126804, R43GM128480, R43GM133270, R44GM076847, R44GM081928, R44GM084555, R44GM121126, and R44GM128480), the Department of Energy (Grant Nos. DE-SC0011297 and DE-SC0021568), and the Department of Defense (Grant Nos. W911NF-14-P-0032, W911NF-16-C0124, and W911NF-19-C0048). In addition, the academic research groups that have contributed to Q-Chem have been supported within the U.S. by grants from the Department of Energy, the National Science Foundation, the Army Research Office, and other Federal agencies as well as by the corresponding national agencies in other countries, as acknowledged in the respective original publications.

Publisher Copyright:
© 2021 Author(s).

Publisher link

10.1063/5.0055522

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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., 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. Journal of Chemical Physics, 155(8), Article 084801. https://doi.org/10.1063/5.0055522

Epifanovsky, E, Gilbert, ATB, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, AF, Coons, MP, Dempwolff, AL, Gan, Z, Hait, D, Horn, PR, Jacobson, LD, Kaliman, I, Kussmann, J, Lange, AW, Lao, KU, Levine, DS, Liu, J, McKenzie, SC, Morrison, AF, Nanda, KD, Plasser, F, Rehn, DR, Vidal, ML, You, ZQ, Zhu, Y, Alam, B, Albrecht, BJ, Aldossary, A, Alguire, E, Andersen, JH, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, YA, Berquist, EJ, Burton, HGA, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, AD, Closser, KD, Cofer-Shabica, V, Dasgupta, S, De Wergifosse, M, Deng, J, Diedenhofen, M, Do, H, Ehlert, S, Fang, PT, Fatehi, S, Feng, Q, Friedhoff, T, Gayvert, J, Ge, Q, Gidofalvi, G, Goldey, M, Gomes, J, González-Espinoza, CE, Gulania, S, Gunina, AO, Hanson-Heine, MWD, Harbach, PHP, Hauser, A, Herbst, MF, Hernández Vera, M, Hodecker, M, Holden, ZC, Houck, S, Huang, X, Hui, K, Huynh, BC, Ivanov, M, Jász, Á, Ji, H, Jiang, H, Kaduk, B, Kähler, S, Khistyaev, K, Kim, J, Kis, G, Klunzinger, P, Koczor-Benda, Z, Koh, JH, Kosenkov, D, Koulias, L, Kowalczyk, T, Krauter, CM, Kue, K, Kunitsa, A, Kus, T, Ladjánszki, I, Landau, A, Lawler, KV, Lefrancois, D, Lehtola, S, Li, RR, Li, YP, Liang, J, Liebenthal, M, Lin, HH, Lin, YS, Liu, F, Liu, KY, Loipersberger, M, Luenser, A, Manjanath, A, Manohar, P, Mansoor, E, Manzer, SF, Mao, SP, Marenich, AV, Markovich, T, Mason, S, Maurer, SA, McLaughlin, PF, Menger, MFSJ, Mewes, JM, Mewes, SA, Morgante, P, Mullinax, JW, Oosterbaan, KJ, Paran, G, Paul, AC, Paul, SK, Pavošević, F, Pei, Z, Prager, S, Proynov, EI, Rák, Á, Ramos-Cordoba, E, Rana, B, Rask, AE, Rettig, A, Richard, RM, Rob, F, Rossomme, E, Scheele, T, Scheurer, M, Schneider, M, Sergueev, N, Sharada, SM, Skomorowski, W, Small, DW, Stein, CJ, Su, YC, Sundstrom, EJ, Tao, Z, Thirman, J, Tornai, GJ, Tsuchimochi, T, Tubman, NM, Veccham, SP, Vydrov, O, Wenzel, J, Witte, J, Yamada, A, Yao, K, Yeganeh, S, Yost, SR, Zech, A, Zhang, IY, Zhang, X, Zhang, Y, Zuev, D, Aspuru-Guzik, A, Bell, AT, Besley, NA, Bravaya, KB, Brooks, BR, Casanova, D, Chai, JD, Coriani, S, Cramer, CJ, Cserey, G, Deprince, AE, Distasio, RA, Dreuw, A, Dunietz, BD, Furlani, TR, Goddard, WA, Hammes-Schiffer, S, Head-Gordon, T, Hehre, WJ, Hsu, CP, Jagau, TC, Jung, Y, Klamt, A, Kong, J, Lambrecht, DS, Liang, W, Mayhall, NJ, McCurdy, CW, Neaton, JB, Ochsenfeld, C, Parkhill, JA, Peverati, R, Rassolov, VA, Shao, Y, Slipchenko, LV, Stauch, T, Steele, RP, Subotnik, JE, Thom, AJW, Tkatchenko, A, Truhlar, DG, Van Voorhis, T, Wesolowski, TA, Whaley, KB, Woodcock, HL, Zimmerman, PM, Faraji, S, Gill, PMW, Head-Gordon, M, Herbert, JM & Krylov, AI 2021, 'Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package', Journal of Chemical Physics, vol. 155, no. 8, 084801. https://doi.org/10.1063/5.0055522

@article{c06abf06a43f4375bf80535bce5be81d,

title = "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package",

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.",

author = "Evgeny Epifanovsky and Gilbert, \{Andrew T.B.\} and Xintian Feng and Joonho Lee and Yuezhi Mao and Narbe Mardirossian and Pavel Pokhilko and White, \{Alec F.\} and Coons, \{Marc P.\} and Dempwolff, \{Adrian L.\} and Zhengting Gan and Diptarka Hait and Horn, \{Paul R.\} and Jacobson, \{Leif D.\} and Ilya Kaliman and J{\"o}rg Kussmann and Lange, \{Adrian W.\} and Lao, \{Ka Un\} and Levine, \{Daniel S.\} and Jie Liu and McKenzie, \{Simon C.\} and Morrison, \{Adrian F.\} and Nanda, \{Kaushik D.\} and Felix Plasser and Rehn, \{Dirk R.\} and Vidal, \{Marta L.\} and You, \{Zhi Qiang\} and Ying Zhu and Bushra Alam and Albrecht, \{Benjamin J.\} and Abdulrahman Aldossary and Ethan Alguire and Andersen, \{Josefine H.\} and Vishikh Athavale and Dennis Barton and Khadiza Begam and Andrew Behn and Nicole Bellonzi and Bernard, \{Yves A.\} and Berquist, \{Eric J.\} and Burton, \{Hugh G.A.\} and Abel Carreras and Kevin Carter-Fenk and Romit Chakraborty and Chien, \{Alan D.\} and Closser, \{Kristina D.\} and Vale Cofer-Shabica and Saswata Dasgupta and \{De Wergifosse\}, Marc and Jia Deng and Michael Diedenhofen and Hainam Do and Sebastian Ehlert and Fang, \{Po Tung\} and Shervin Fatehi and Qingguo Feng and Triet Friedhoff and James Gayvert and Qinghui Ge and Gergely Gidofalvi and Matthew Goldey and Joe Gomes and Gonz{\'a}lez-Espinoza, \{Cristina E.\} and Sahil Gulania and Gunina, \{Anastasia O.\} and Hanson-Heine, \{Magnus W.D.\} and Harbach, \{Phillip H.P.\} and Andreas Hauser and Herbst, \{Michael F.\} and \{Hern{\'a}ndez Vera\}, Mario and Manuel Hodecker and Holden, \{Zachary C.\} and Shannon Houck and Xunkun Huang and Kerwin Hui and Huynh, \{Bang C.\} and Maxim Ivanov and {\'A}d{\'a}m J{\'a}sz and Hyunjun Ji and Hanjie Jiang and Benjamin Kaduk and Sven K{\"a}hler and Kirill Khistyaev and Jaehoon Kim and Gergely Kis and Phil Klunzinger and Zsuzsanna Koczor-Benda and Koh, \{Joong Hoon\} and Dimitri Kosenkov and Laura Koulias and Tim Kowalczyk and Krauter, \{Caroline M.\} and Karl Kue and Alexander Kunitsa and Thomas Kus and Istv{\'a}n Ladj{\'a}nszki and Arie Landau and Lawler, \{Keith V.\} and Daniel Lefrancois and Susi Lehtola and Li, \{Run R.\} and Li, \{Yi Pei\} and Jiashu Liang and Marcus Liebenthal and Lin, \{Hung Hsuan\} and Lin, \{You Sheng\} and Fenglai Liu and Liu, \{Kuan Yu\} and Matthias Loipersberger and Arne Luenser and Aaditya Manjanath and Prashant Manohar and Erum Mansoor and Manzer, \{Sam F.\} and Mao, \{Shan Ping\} and Marenich, \{Aleksandr V.\} and Thomas Markovich and Stephen Mason and Maurer, \{Simon A.\} and McLaughlin, \{Peter F.\} and Menger, \{Maximilian F.S.J.\} and Mewes, \{Jan Michael\} and Mewes, \{Stefanie A.\} and Pierpaolo Morgante and Mullinax, \{J. Wayne\} and Oosterbaan, \{Katherine J.\} and Garrette Paran and Paul, \{Alexander C.\} and Paul, \{Suranjan K.\} and Fabijan Pavo{\v s}evi{\'c} and Zheng Pei and Stefan Prager and Proynov, \{Emil I.\} and {\'A}d{\'a}m R{\'a}k and Eloy Ramos-Cordoba and Bhaskar Rana and Rask, \{Alan E.\} and Adam Rettig and Richard, \{Ryan M.\} and Fazle Rob and Elliot Rossomme and Tarek Scheele and Maximilian Scheurer and Matthias Schneider and Nickolai Sergueev and Sharada, \{Shaama M.\} and Wojciech Skomorowski and Small, \{David W.\} and Stein, \{Christopher J.\} and Su, \{Yu Chuan\} and Sundstrom, \{Eric J.\} and Zhen Tao and Jonathan Thirman and Tornai, \{G{\'a}bor J.\} and Takashi Tsuchimochi and Tubman, \{Norm M.\} and Veccham, \{Srimukh Prasad\} and Oleg Vydrov and Jan Wenzel and Jon Witte and Atsushi Yamada and Kun Yao and Sina Yeganeh and Yost, \{Shane R.\} and Alexander Zech and Zhang, \{Igor Ying\} and Xing Zhang and Yu Zhang and Dmitry Zuev and Al{\'a}n Aspuru-Guzik and Bell, \{Alexis T.\} and Besley, \{Nicholas A.\} and Bravaya, \{Ksenia B.\} and Brooks, \{Bernard R.\} and David Casanova and Chai, \{Jeng Da\} and Sonia Coriani and Cramer, \{Christopher J.\} and Gy{\"o}rgy Cserey and Deprince, \{A. Eugene\} and Distasio, \{Robert A.\} and Andreas Dreuw and Dunietz, \{Barry D.\} and Furlani, \{Thomas R.\} and Goddard, \{William A.\} and Sharon Hammes-Schiffer and Teresa Head-Gordon and Hehre, \{Warren J.\} and Hsu, \{Chao Ping\} and Jagau, \{Thomas C.\} and Yousung Jung and Andreas Klamt and Jing Kong and Lambrecht, \{Daniel S.\} and Wanzhen Liang and Mayhall, \{Nicholas J.\} and McCurdy, \{C. William\} and Neaton, \{Jeffrey B.\} and Christian Ochsenfeld and Parkhill, \{John A.\} and Roberto Peverati and Rassolov, \{Vitaly A.\} and Yihan Shao and Slipchenko, \{Lyudmila V.\} and Tim Stauch and Steele, \{Ryan P.\} and Subotnik, \{Joseph E.\} and Thom, \{Alex J.W.\} and Alexandre Tkatchenko and Truhlar, \{Donald G.\} and \{Van Voorhis\}, Troy and Wesolowski, \{Tomasz A.\} and Whaley, \{K. Birgitta\} and Woodcock, \{H. Lee\} and Zimmerman, \{Paul M.\} and Shirin Faraji and Gill, \{Peter M.W.\} and Martin Head-Gordon and Herbert, \{John M.\} and Krylov, \{Anna I.\}",

note = "Funding Information: Electronic structure software development at Q-Chem has been supported during the period reviewed in this paper by SBIR grants from the National Institutes of Health (Grants Nos. R43GM096678, R43GM121126, R43GM126804, R43GM128480, R43GM133270, R44GM076847, R44GM081928, R44GM084555, R44GM121126, and R44GM128480), the Department of Energy (Grant Nos. DE-SC0011297 and DE-SC0021568), and the Department of Defense (Grant Nos. W911NF-14-P-0032, W911NF-16-C0124, and W911NF-19-C0048). In addition, the academic research groups that have contributed to Q-Chem have been supported within the U.S. by grants from the Department of Energy, the National Science Foundation, the Army Research Office, and other Federal agencies as well as by the corresponding national agencies in other countries, as acknowledged in the respective original publications. Publisher Copyright: {\textcopyright} 2021 Author(s).",

year = "2021",

month = aug,

day = "28",

doi = "10.1063/5.0055522",

language = "English (US)",

volume = "155",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "8",

}

TY - JOUR

T1 - Software for the frontiers of quantum chemistry

T2 - An overview of developments in the Q-Chem 5 package

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

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

AU - Andersen, Josefine H.

AU - Athavale, Vishikh

AU - Barton, Dennis

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, Vale

AU - Dasgupta, Saswata

AU - De Wergifosse, Marc

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

AU - Ge, Qinghui

AU - Gidofalvi, Gergely

AU - Goldey, Matthew

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 - Hernández Vera, Mario

AU - Hodecker, Manuel

AU - Holden, Zachary C.

AU - Houck, Shannon

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, Dimitri

AU - Koulias, Laura

AU - Kowalczyk, Tim

AU - Krauter, Caroline M.

AU - Kue, Karl

AU - Kunitsa, Alexander

AU - Kus, Thomas

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AU - Loipersberger, Matthias

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N1 - Funding Information: Electronic structure software development at Q-Chem has been supported during the period reviewed in this paper by SBIR grants from the National Institutes of Health (Grants Nos. R43GM096678, R43GM121126, R43GM126804, R43GM128480, R43GM133270, R44GM076847, R44GM081928, R44GM084555, R44GM121126, and R44GM128480), the Department of Energy (Grant Nos. DE-SC0011297 and DE-SC0021568), and the Department of Defense (Grant Nos. W911NF-14-P-0032, W911NF-16-C0124, and W911NF-19-C0048). In addition, the academic research groups that have contributed to Q-Chem have been supported within the U.S. by grants from the Department of Energy, the National Science Foundation, the Army Research Office, and other Federal agencies as well as by the corresponding national agencies in other countries, as acknowledged in the respective original publications. Publisher Copyright: © 2021 Author(s).

PY - 2021/8/28

Y1 - 2021/8/28

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85111906352

UR - https://www.scopus.com/pages/publications/85111906352#tab=citedBy

U2 - 10.1063/5.0055522

DO - 10.1063/5.0055522

M3 - Article

C2 - 34470363

AN - SCOPUS:85111906352

SN - 0021-9606

VL - 155

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

M1 - 084801

ER -

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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