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

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 de Wergifosse, Marc 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 Hernández Vera, Mario 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., III 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 Van Voorhis, Troy 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. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics, 155 (8). Art. No. 084801. ISSN 0021-9606. doi:10.1063/5.0055522.

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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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Additional Information:© 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license ( Submitted: 29 April 2021; Accepted: 18 June 2021; Published Online: 23 August 2021. 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. E.E., A.T.B.G., P.M.W.G., S.F., M.H.-G., J.M.H., A.I.K., and Y.S. are part-owners of Q-Chem, Inc. Data Availability: The data that support the findings of this study are available within the article.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0011297
Department of Energy (DOE)DE-SC0021568
Army Research Office (ARO)W911NF-14-P-0032
Army Research Office (ARO)W911NF-16-C0124
Army Research Office (ARO)W911NF-19-C0048
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:110673
Deposited By: Tony Diaz
Deposited On:31 Aug 2021 22:05
Last Modified:19 Oct 2021 18:45

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