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dc.contributor.authorVan Voorhis, Troy
dc.date.accessioned2022-03-21T19:12:13Z
dc.date.available2022-03-21T19:12:13Z
dc.date.issued2021
dc.identifier.urihttps://hdl.handle.net/1721.1/141338
dc.description.abstractThis 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.en_US
dc.language.isoen
dc.publisherAIP Publishingen_US
dc.relation.isversionof10.1063/5.0055522en_US
dc.rightsCreative Commons Attribution 4.0 International licenseen_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en_US
dc.sourceAmerican Institute of Physics (AIP)en_US
dc.titleSoftware for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageen_US
dc.typeArticleen_US
dc.identifier.citationVan Voorhis, Troy. 2021. "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package." The Journal of Chemical Physics, 155 (8).
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistry
dc.relation.journalThe Journal of Chemical Physicsen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2022-03-21T19:01:55Z
dspace.orderedauthorsEpifanovsky, 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, Z-Q; 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, P-T; 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, 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, SF; Mao, S-P; Marenich, AV; Markovich, T; Mason, S; Maurer, SA; McLaughlin, PF; Menger, MFSJ; Mewes, J-M; 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, Y-C; 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, J-D; 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, C-P; Jagau, T-C; 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, AIen_US
dspace.date.submission2022-03-21T19:02:07Z
mit.journal.volume155en_US
mit.journal.issue8en_US
mit.licensePUBLISHER_CC
mit.metadata.statusAuthority Work and Publication Information Neededen_US


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