Journal article
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
The Journal of chemical physics, Vol.155(8), pp.84801-084801
08/28/2021
DOI: 10.1063/5.0055522
Abstract
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.
Details
- Title: Subtitle
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
- Creators
- Evgeny Epifanovsky - Q Chem (United States)Saswata Dasgupta - The Ohio State UniversityJoe Gomes - University of California, BerkeleyAndrew T. B Gilbert - Australian National UniversityStephen Mason - University of NottinghamXintian Feng - University of Southern CaliforniaJoonho Lee - University of California, BerkeleyYuezhi Mao - University of California, BerkeleyNarbe Mardirossian - University of California, BerkeleyPavel Pokhilko - University of Southern CaliforniaAlec F White - University of California, BerkeleyMarc P Coons - The Ohio State UniversityAdrian L Dempwolff - Heidelberg UniversityZhengting Gan - Q Chem (United States)Diptarka Hait - University of California, BerkeleyPaul R Horn - University of California, BerkeleyLeif D Jacobson - The Ohio State UniversityIlya Kaliman - University of Southern CaliforniaJörg Kussmann - Ludwig-Maximilians-Universität MünchenAdrian W Lange - The Ohio State UniversityKa Un Lao - The Ohio State UniversityDaniel S Levine - University of California, BerkeleyJie Liu - University of Science and Technology of ChinaSimon C McKenzie - Australian National UniversityAdrian F Morrison - Q Chem (United States)Kaushik D Nanda - University of Southern CaliforniaFelix Plasser - Loughborough UniversityDirk R Rehn - Heidelberg UniversityMarta L Vidal - Technical University of DenmarkZhi-Qiang You - Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA, Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA, Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, TaiwanYing Zhu - The Ohio State UniversityBushra Alam - The Ohio State UniversityBenjamin J Albrecht - University of PittsburghAbdulrahman Aldossary - University of California, BerkeleyEthan Alguire - University of PennsylvaniaJosefine H Andersen - Technical University of DenmarkVishikh Athavale - University of PennsylvaniaDennis Barton - University of LuxembourgNicole Bellonzi - University of PennsylvaniaEric J Berquist - University of PittsburghKhadiza Begam - Kent State UniversityYves A Bernard - University of Southern CaliforniaAndrew Behn - University of California, BerkeleyHugh G. A Burton - University of CambridgeAbel Carreras - Donostia International Physics CenterKevin Carter-Fenk - The Ohio State UniversityRomit Chakraborty - University of California, BerkeleyAlan D Chien - University of MichiganKristina D Closser - California State University, StanislausVale Cofer-Shabica - University of PennsylvaniaMarc de Wergifosse - University of Southern CaliforniaJia Deng - Australian National UniversityMichael Diedenhofen - COSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, GermanyHainam Do - University of NottinghamSebastian Ehlert - Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, GermanyPo-Tung Fang - National Taiwan UniversityShervin Fatehi - University of UtahQingguo Feng - Kent State UniversityTriet Friedhoff - University of Notre DameJames Gayvert - Boston UniversityQinghui Ge - University of California, BerkeleyGergely Gidofalvi - Gonzaga UniversityMatthew Goldey - University of California, BerkeleyCristina E González-Espinoza - University of GenevaSahil Gulania - University of Southern CaliforniaAnastasia O Gunina - University of Southern CaliforniaMagnus W. D Hanson-Heine - University of NottinghamPhillip H. P Harbach - Heidelberg UniversityAndreas Hauser - Graz University of TechnologyMichael F Herbst - Institut national de recherche en sciences et technologies du numériqueMario Hernández Vera - Ludwig-Maximilians-Universität MünchenManuel Hodecker - Heidelberg UniversityZachary C Holden - The Ohio State UniversityShannon Houck - Virginia TechXunkun Huang - Xiamen UniversityKerwin Hui - National Taiwan UniversityBang C Huynh - University of CambridgeMaxim Ivanov - University of Southern CaliforniaÁdám Jász - Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, HungaryHyunjun Ji - KAISTHanjie Jiang - University of MichiganBenjamin Kaduk - Massachusetts Institute of TechnologySven Kähler - University of Southern CaliforniaKirill Khistyaev - University of Southern CaliforniaJaehoon Kim - KAISTGergely Kis - Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, HungaryPhil Klunzinger - Wavefunction, Inc., Irvine, California 92612, USAZsuzsanna Koczor-Benda - Ludwig-Maximilians-Universität MünchenJoong Hoon Koh - University of Notre DameDimitri Kosenkov - Purdue University West LafayetteLaura Koulias - Florida State UniversityTim Kowalczyk - Massachusetts Institute of TechnologyCaroline M Krauter - Heidelberg UniversityKarl Kue - Academia SinicaAlexander Kunitsa - Boston UniversityThomas Kus - University of Southern CaliforniaIstván Ladjánszki - Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, HungaryArie Landau - University of Southern CaliforniaKeith V Lawler - University of California, BerkeleyDaniel Lefrancois - Heidelberg UniversitySusi Lehtola - University of HelsinkiRun R Li - Florida State UniversityYi-Pei Li - University of California, BerkeleyJiashu Liang - University of California, BerkeleyMarcus Liebenthal - Florida State UniversityHung-Hsuan Lin - Academia SinicaYou-Sheng Lin - National Taiwan UniversityFenglai Liu - Q Chem (United States)Kuan-Yu Liu - Q Chem (United States)Matthias Loipersberger - University of California, BerkeleyArne Luenser - Ludwig-Maximilians-Universität MünchenAaditya Manjanath - Academia SinicaPrashant Manohar - University of Southern CaliforniaErum Mansoor - University of California, BerkeleySam F Manzer - University of California, BerkeleyShan-Ping Mao - National Taiwan UniversityAleksandr V Marenich - University of MinnesotaThomas Markovich - Harvard UniversitySimon A Maurer - Ludwig-Maximilians-Universität MünchenPeter F McLaughlin - Q Chem (United States)Maximilian F. S. J Menger - University of GroningenJan-Michael Mewes - Heidelberg UniversityStefanie A Mewes - Heidelberg UniversityPierpaolo Morgante - Florida Institute of TechnologyJ. Wayne Mullinax - Florida Institute of TechnologyKatherine J Oosterbaan - University of California, BerkeleyGarrette Paran - Ludwig-Maximilians-Universität MünchenAlexander C Paul - Heidelberg UniversitySuranjan K Paul - The Ohio State UniversityFabijan Pavošević - Yale UniversityZheng Pei - University of OklahomaStefan Prager - Heidelberg UniversityEmil I Proynov - Q Chem (United States)Ádám Rák - Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, HungaryEloy Ramos-Cordoba - University of California, BerkeleyBhaskar Rana - The Ohio State UniversityAlan E Rask - University of MichiganAdam Rettig - University of California, BerkeleyRyan M Richard - The Ohio State UniversityFazle Rob - Q Chem (United States)Elliot Rossomme - University of California, BerkeleyTarek Scheele - University of BremenMaximilian Scheurer - Heidelberg UniversityMatthias Schneider - Heidelberg UniversityNickolai Sergueev - Kent State UniversityShaama M Sharada - University of California, BerkeleyWojciech Skomorowski - University of Southern CaliforniaDavid W Small - University of California, BerkeleyChristopher J Stein - University of California, BerkeleyYu-Chuan Su - National Taiwan UniversityEric J Sundstrom - University of California, BerkeleyZhen Tao - Yale UniversityJonathan Thirman - University of California, BerkeleyGábor J Tornai - Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, HungaryTakashi Tsuchimochi - Massachusetts Institute of TechnologyNorm M Tubman - University of California, BerkeleySrimukh Prasad Veccham - University of California, BerkeleyOleg Vydrov - Massachusetts Institute of TechnologyJan Wenzel - Heidelberg UniversityJon Witte - University of California, BerkeleyAtsushi Yamada - Kent State UniversityKun Yao - University of Notre DameSina Yeganeh - Massachusetts Institute of TechnologyShane R Yost - University of California, BerkeleyAlexander Zech - University of GenevaIgor Ying Zhang - Fudan UniversityXing Zhang - The Ohio State UniversityYu Zhang - Q Chem (United States)Dmitry Zuev - University of Southern CaliforniaAlán Aspuru-Guzik - Harvard UniversityAlexis T Bell - University of California, BerkeleyNicholas A Besley - University of NottinghamKsenia B Bravaya - Boston UniversityBernard R Brooks - Laboratory of Computational Biophysics, National Institute of Health, Bethesda, Maryland 20892, USADavid Casanova - Donostia International Physics CenterJeng-Da Chai - National Center for Theoretical SciencesSonia Coriani - Technical University of DenmarkChristopher J Cramer - University of MinnesotaGyörgy Cserey - Pázmány Péter Catholic UniversityA. Eugene DePrince - Florida State UniversityRobert A DiStasio - Cornell UniversityAndreas Dreuw - Heidelberg UniversityBarry D Dunietz - Kent State UniversityThomas R Furlani - University at Buffalo, State University of New YorkWilliam A Goddard - California Institute of TechnologySharon Hammes-Schiffer - Yale UniversityTeresa Head-Gordon - University of California, BerkeleyWarren J Hehre - Wavefunction, Inc., Irvine, California 92612, USAChao-Ping Hsu - Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan, Physics Division, National Center for Theoretical Sciences, National Taiwan University, 1, Sec. 4, Roosevelt Rd., Taipei 10617, TaiwanThomas-C Jagau - KU LeuvenYousung Jung - KAISTAndreas Klamt - COSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, GermanyJing Kong - Q Chem (United States)Daniel S Lambrecht - University of PittsburghWanZhen Liang - Xiamen UniversityNicholas J Mayhall - Virginia TechC. William McCurdy - University of California, DavisJeffrey B Neaton - University of California, BerkeleyChristian Ochsenfeld - Ludwig-Maximilians-Universität MünchenJohn A Parkhill - University of Notre DameRoberto Peverati - Florida Institute of TechnologyVitaly A Rassolov - University of South CarolinaYihan Shao - University of OklahomaLyudmila V Slipchenko - Purdue University West LafayetteTim Stauch - University of California, BerkeleyRyan P Steele - University of UtahJoseph E Subotnik - University of PennsylvaniaAlex J. W Thom - University of CambridgeAlexandre Tkatchenko - University of LuxembourgDonald G Truhlar - University of MinnesotaTroy Van Voorhis - Massachusetts Institute of TechnologyTomasz A Wesolowski - University of GenevaK. Birgitta Whaley - University of California, BerkeleyH. Lee Woodcock - University of South FloridaPaul M Zimmerman - University of MichiganShirin Faraji - University of GroningenPeter M. W Gill - The University of SydneyMartin Head-Gordon - University of California, BerkeleyJohn M Herbert - The Ohio State UniversityAnna I Krylov - University of Southern California
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.155(8), pp.84801-084801
- DOI
- 10.1063/5.0055522
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Grant note
- DOI: 10.13039/100000009, name: Foundation for the National Institutes of Health, award: R43GM096678, R43GM121126, R43GM126804, R43GM128480, R43GM133270, R44GM076847, R44GM081928, R44GM084555, R44GM121126, R44GM128480; DOI: 10.13039/100000015, name: U.S. Department of Energy, award: DE-SC0011297, DE-SC0021568; DOI: 10.13039/100000005, name: U.S. Department of Defense, award: W911NF-14-P-0032, W911NF-19-C0048, W911NF-16-C0124
- Language
- English
- Date published
- 08/28/2021
- Academic Unit
- Chemical and Biochemical Engineering
- Record Identifier
- 9984197431402771
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