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Cited by 1,318

The DOI matches its Crossref record; 13 of the 13 references it cites were found in a registry or an index.

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

Open access
Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I.·2021·The Journal of Chemical Physics
DOI 10.1063/5.0055522
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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.

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Crossref · 10.1063/5.0055522

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Metadata

Authors
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., Liu, J., McKenzie, S. C., Morrison, A. F., Nanda, K. D., Plasser, F., Rehn, D. R., Vidal, M. L., You, Z.-Q., Zhu, Y., Alam, B., Albrecht, B. J., Aldossary, A., Alguire, E., Andersen, J. H., Athavale, V., Barton, D., Begam, K., Behn, A., Bellonzi, N., Bernard, Y. A., Berquist, E. J., Burton, H. G. A., Carreras, A., Carter-Fenk, K., Chakraborty, R., Chien, A. D., Closser, K. D., Cofer-Shabica, V., Dasgupta, S., de Wergifosse, M., Deng, J., Diedenhofen, M., Do, H., Ehlert, S., Fang, P.-T., Fatehi, S., Feng, Q., Friedhoff, T., Gayvert, J., Ge, Q., Gidofalvi, G., Goldey, M., Gomes, J., González-Espinoza, C. E., Gulania, S., Gunina, A. O., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A., Herbst, M. F., Hernández Vera, M., Hodecker, M., Holden, Z. C., Houck, S., Huang, X., Hui, K., Huynh, B. C., Ivanov, M., Jász, Á., Ji, H., Jiang, H., Kaduk, B., Kähler, S., Khistyaev, K., Kim, J., Kis, G., Klunzinger, P., Koczor-Benda, Z., Koh, J. H., Kosenkov, D., Koulias, L., Kowalczyk, T., Krauter, C. M., Kue, K., Kunitsa, A., Kus, T., Ladjánszki, I., Landau, A., Lawler, K. V., Lefrancois, D., Lehtola, S., Li, R. R., Li, Y.-P., Liang, J., Liebenthal, M., Lin, H.-H., Lin, Y.-S., Liu, F., Liu, K.-Y., Loipersberger, M., Luenser, A., Manjanath, A., Manohar, P., Mansoor, E., Manzer, S. F., Mao, S.-P., Marenich, A. V., Markovich, T., Mason, S., Maurer, S. A., McLaughlin, P. F., Menger, M. F. S. J., Mewes, J.-M., Mewes, S. A., Morgante, P., Mullinax, J. W., Oosterbaan, K. J., Paran, G., Paul, A. C., Paul, S. K., Pavošević, F., Pei, Z., Prager, S., Proynov, E. I., Rák, Á., Ramos-Cordoba, E., Rana, B., Rask, A. E., Rettig, A., Richard, R. M., Rob, F., Rossomme, E., Scheele, T., Scheurer, M., Schneider, M., Sergueev, N., Sharada, S. M., Skomorowski, W., Small, D. W., Stein, C. J., Su, Y.-C., Sundstrom, E. J., Tao, Z., Thirman, J., Tornai, G. J., Tsuchimochi, T., Tubman, N. M., Veccham, S. P., Vydrov, O., Wenzel, J., Witte, J., Yamada, A., Yao, K., Yeganeh, S., Yost, S. R., Zech, A., Zhang, I. Y., Zhang, X., Zhang, Y., Zuev, D., Aspuru-Guzik, A., Bell, A. T., Besley, N. A., Bravaya, K. B., Brooks, B. R., Casanova, D., Chai, J.-D., Coriani, S., Cramer, C. J., Cserey, G., DePrince, A. E., DiStasio, R. A., Dreuw, A., Dunietz, B. D., Furlani, T. R., Goddard, W. A., Hammes-Schiffer, S., Head-Gordon, T., Hehre, W. J., Hsu, C.-P., Jagau, T.-C., Jung, Y., Klamt, A., Kong, J., Lambrecht, D. S., Liang, W., Mayhall, N. J., McCurdy, C. W., Neaton, J. B., Ochsenfeld, C., Parkhill, J. A., Peverati, R., Rassolov, V. A., Shao, Y., Slipchenko, L. V., Stauch, T., Steele, R. P., Subotnik, J. E., Thom, A. J. W., Tkatchenko, A., Truhlar, D. G., Van Voorhis, T., Wesolowski, T. A., Whaley, K. B., Woodcock, H. L., Zimmerman, P. M., Faraji, S., Gill, P. M. W., Head-Gordon, M., Herbert, J. M., & Krylov, A. I.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2021-08-23
Volume
155
Issue
8
Pages
084801-084801
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/5.0055522
OpenAlex
W3193988690
Cited by
1,318
References
13
FWCI
84.29
Type
journal article
Language
en
Open access
bronze

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CoChat. (2026). Citation check: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. https://app.cochat.ai/papers/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. The Journal of Chemical Physics. https://doi.org/10.1063/5.0055522

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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