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

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

doi:10.1063/5.0055522

Public

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

Published in The Journal of Chemical Physics • Aug 23, 2021

Authors:

Evgeny Epifanovsky

Andrew T. B. Gilbert

Xintian Feng

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 hallma...

Subject

Software

Quantum chemistry

Software package

Research Assistant

AI chat, annotations, notes & similar papers

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!