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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. https://resolver.caltech.edu/CaltechAUTHORS:20210831-215340099

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1063/5.0055522DOIArticle
ORCID:
AuthorORCID
Feng, Xintian0000-0003-4487-233X
Mao, Yuezhi0000-0001-5362-4333
White, Alec F.0000-0002-9743-1469
Coons, Marc P.0000-0001-9511-2854
Dempwolff, Adrian L.0000-0003-1106-8716
Hait, Diptarka0000-0003-1570-920X
Lao, Ka Un0000-0002-3993-536X
Levine, Daniel S.0000-0001-8921-3659
Liu, Jie0000-0002-8140-9144
Nanda, Kaushik D.0000-0002-3447-6678
Plasser, Felix0000-0003-0751-148X
Rehn, Dirk R.0000-0001-9463-3914
Vidal, Marta L.0000-0003-0653-2078
Zhu, Ying0000-0003-2570-3346
Andersen, Josefine H.0000-0002-0534-7463
Athavale, Vishikh0000-0002-0571-2336
Bellonzi, Nicole0000-0001-5171-9419
Berquist, Eric J.0000-0001-8186-9522
Burton, Hugh G. A.0000-0002-1342-2056
Carter-Fenk, Kevin0000-0001-8302-4750
Chakraborty, Romit0000-0002-4638-6346
Chien, Alan D.0000-0002-3103-0697
Closser, Kristina D.0000-0003-4459-5635
Cofer-Shabica, Vale0000-0003-4623-6521
Dasgupta, Saswata0000-0002-8014-8376
de Wergifosse, Marc0000-0002-9564-7303
Diedenhofen, Michael0000-0002-5724-1994
Ehlert, Sebastian0000-0001-7809-771X
Fatehi, Shervin0000-0002-9922-923X
Feng, Qingguo0000-0002-0242-8436
Friedhoff, Triet0000-0002-4001-9844
González-Espinoza, Cristina E.0000-0002-7808-0771
Gulania, Sahil0000-0001-7918-6669
Gunina, Anastasia O.0000-0002-8433-0765
Hanson-Heine, Magnus W. D.0000-0002-6709-297X
Hauser, Andreas0000-0001-6918-3106
Herbst, Michael F.0000-0003-0378-7921
Hernández Vera, Mario0000-0001-7594-6501
Hodecker, Manuel0000-0003-4219-0036
Hui, Kerwin0000-0002-0695-8901
Huynh, Bang C.0000-0002-5226-4054
Jász, Ádám0000-0002-1884-2180
Jiang, Hanjie0000-0002-2066-2840
Kähler, Sven0000-0002-9135-2540
Kim, Jaehoon0000-0001-8598-3429
Koh, Joong Hoon0000-0002-0412-4516
Kowalczyk, Tim0000-0003-1806-059X
Kunitsa, Alexander0000-0002-3640-8548
Ladjánszki, István0000-0003-2001-3530
Landau, Arie0000-0002-1924-1555
Lawler, Keith V.0000-0003-1087-5815
Lefrancois, Daniel0000-0002-6128-8234
Lehtola, Susi0000-0001-6296-8103
Li, Run R.0000-0002-3349-3169
Li, Yi-Pei0000-0002-1314-3276
Liang, Jiashu0000-0002-6775-278X
Liu, Kuan-Yu0000-0002-2619-3301
Manohar, Prashant0000-0001-9788-4460
Marenich, Aleksandr V.0000-0003-0288-843X
McLaughlin, Peter F.0000-0003-3860-4339
Mewes, Jan-Michael0000-0002-4669-8091
Mewes, Stefanie A.0000-0002-6538-9876
Morgante, Pierpaolo0000-0002-7522-2535
Paran, Garrette0000-0001-5626-2710
Paul, Alexander C.0000-0002-7547-445X
Pavošević, Fabijan0000-0002-3693-7546
Ramos-Cordoba, Eloy0000-0002-6558-7821
Rana, Bhaskar0000-0002-8751-7314
Rettig, Adam0000-0002-6528-9576
Richard, Ryan M.0000-0003-4235-5179
Rossomme, Elliot0000-0002-4727-0652
Scheele, Tarek0000-0003-3600-1083
Scheurer, Maximilian0000-0003-0592-3464
Sharada, Shaama M.0000-0001-7332-5373
Skomorowski, Wojciech0000-0002-0364-435X
Stein, Christopher J.0000-0003-2050-4866
Tao, Zhen0000-0003-0511-7665
Thirman, Jonathan0000-0002-0096-1763
Tornai, Gábor J.0000-0002-2869-0491
Tsuchimochi, Takashi0000-0002-6378-1268
Tubman, Norm M.0000-0002-9577-8485
Veccham, Srimukh Prasad0000-0002-6158-2126
Wenzel, Jan0000-0002-6771-5567
Witte, Jon0000-0002-7016-7346
Yamada, Atsushi0000-0002-0887-0321
Yao, Kun0000-0003-2032-7441
Yost, Shane R.0000-0001-5010-1051
Zech, Alexander0000-0002-4332-8546
Zhang, Xing0000-0002-1892-1380
Aspuru-Guzik, Alán0000-0002-8277-4434
Besley, Nicholas A.0000-0003-1011-6675
Casanova, David0000-0002-8893-7089
Chai, Jeng-Da0000-0002-3994-2279
Coriani, Sonia0000-0002-4487-897X
Cramer, Christopher J.0000-0001-5048-1859
DePrince, A. Eugene0000-0003-1061-2521
DiStasio, Robert A.0000-0003-2732-194X
Dreuw, Andreas0000-0002-5862-5113
Dunietz, Barry D.0000-0002-6982-8995
Furlani, Thomas R.0000-0002-4683-0814
Goddard, William A., III0000-0003-0097-5716
Hammes-Schiffer, Sharon0000-0002-3782-6995
Head-Gordon, Teresa0000-0003-0025-8987
Hsu, Chao-Ping0000-0002-7187-427X
Jagau, Thomas-C.0000-0001-5919-424X
Klamt, Andreas0000-0002-5320-6219
Liang, WanZhen0000-0002-5931-2901
Mayhall, Nicholas J.0000-0002-1312-9781
Neaton, Jeffrey B.0000-0001-7585-6135
Ochsenfeld, Christian0000-0002-4189-6558
Parkhill, John A.0000-0001-5739-9620
Peverati, Roberto0000-0001-7774-9923
Rassolov, Vitaly A.0000-0002-7244-8870
Shao, Yihan0000-0001-9337-341X
Slipchenko, Lyudmila V.0000-0002-0445-2990
Stauch, Tim0000-0001-7599-3578
Subotnik, Joseph E.0000-0003-2170-2020
Thom, Alex J. W.0000-0002-2417-7869
Truhlar, Donald G.0000-0002-7742-7294
Van Voorhis, Troy0000-0001-7111-0176
Wesolowski, Tomasz A.0000-0001-5792-4616
Whaley, K. Birgitta0000-0002-7164-4757
Zimmerman, Paul M.0000-0002-7444-1314
Faraji, Shirin0000-0002-6421-4599
Gill, Peter M. W.0000-0003-1042-6331
Head-Gordon, Martin0000-0002-4309-6669
Herbert, John M.0000-0002-1663-2278
Krylov, Anna I.0000-0001-6788-5016
Additional Information:© 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). 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.
Funders:
Funding AgencyGrant Number
NIHR43GM096678
NIHR43GM121126
NIHR43GM126804
NIHR43GM128480
NIHR43GM133270
NIHR44GM076847
NIHR44GM081928
NIHR44GM084555
NIHR44GM121126
NIHR44GM128480
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
NSFUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1485
Issue or Number:8
DOI:10.1063/5.0055522
Record Number:CaltechAUTHORS:20210831-215340099
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210831-215340099
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:110673
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:31 Aug 2021 22:05
Last Modified:19 Oct 2021 18:45

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