Journal article
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular physics, Vol.113(2), pp.184-215
01/17/2015
DOI: 10.1080/00268976.2014.952696
Abstract
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr
2
dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.
Details
- Title: Subtitle
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- Creators
- Yihan Shao - Q ChemZhengting Gan - Q ChemEvgeny Epifanovsky - University of Southern CaliforniaAndrew T.B Gilbert - Australian National UniversityMichael Wormit - Interdisciplinary Center for Scientific ComputingJoerg Kussmann - Ludwig-Maximilians-Universität MünchenAdrian W Lange - The Ohio State UniversityAndrew Behn - University of California, BerkeleyJia Deng - Australian National UniversityXintian Feng - University of Southern CaliforniaDebashree Ghosh - University of Southern CaliforniaMatthew Goldey - University of California, BerkeleyPaul R Horn - University of California, BerkeleyLeif D Jacobson - The Ohio State UniversityIlya Kaliman - Purdue University West LafayetteRustam Z Khaliullin - University of California, BerkeleyJoseph Gomes - University of California, BerkeleyJihan Kim - University of California, BerkeleySandeep Sharma - Princeton UniversityArie Landau - University of Southern CaliforniaJie Liu - Xiamen UniversityTomasz Kuś - University of Southern CaliforniaEmil I Proynov - Q ChemYoung Min Rhee - University of California, BerkeleyRyan M Richard - The Ohio State UniversityMary A Rohrdanz - The Ohio State UniversityRyan P Steele - University of UtahEric J Sundstrom - University of California, BerkeleyH. Lee Woodcock - University of South FloridaPaul M Zimmerman - University of MichiganDmitry Zuev - University of Southern CaliforniaBen Albrecht - University of PittsburghEthan Alguire - University of PennsylvaniaBrian Austin - University of California, BerkeleyGregory J. O Beran - University of California, RiversideYves A Bernard - University of Southern CaliforniaEric Berquist - Q ChemKai Brandhorst - University of California, BerkeleyKsenia B Bravaya - University of Southern CaliforniaShawn T Brown - Q ChemDavid Casanova - Donostia International Physics CenterChun-Min Chang - Q ChemYunqing Chen - University of MichiganSiu Hung Chien - Q ChemKristina D Closser - Q ChemDeborah L Crittenden - Australian National UniversityMichael Diedenhofen - COSMOlogic GmbH & Co. KGRobert A DiStasio - University of California, BerkeleyHainam Do - University of NottinghamAnthony D Dutoi - University of the Pacific (United States)Richard G Edgar - Harvard UniversityShervin Fatehi - University of UtahLaszlo Fusti-Molnar - Q ChemAn Ghysels - National Institutes of HealthAnna Golubeva-Zadorozhnaya - Department of Chemistry, University of Southern CaliforniaMagnus W.D Hanson-Heine - University of NottinghamPhilipp H.P Harbach - Interdisciplinary Center for Scientific ComputingAndreas W Hauser - University of California, BerkeleyEdward G Hohenstein - Georgia Institute of TechnologyZachary C Holden - The Ohio State UniversityThomas-C Jagau - Department of Chemistry, University of Southern CaliforniaHyunjun Ji - KAISTBenjamin Kaduk - Massachusetts Institute of TechnologyKirill Khistyaev - University of Southern CaliforniaJaehoon Kim - KAISTRollin A King - Bethel UniversityPhil Klunzinger - Wavefunction IncDmytro Kosenkov - Purdue University West LafayetteTim Kowalczyk - Massachusetts Institute of TechnologyCaroline M Krauter - Interdisciplinary Center for Scientific ComputingKa Un Lao - The Ohio State UniversityAdèle D Laurent - University of Southern CaliforniaKeith V Lawler - University of California, BerkeleySergey V Levchenko - University of Southern CaliforniaChing Yeh Lin - Australian National UniversityFenglai Liu - Q ChemEster Livshits - Hebrew University of JerusalemRohini C Lochan - University of California, BerkeleyArne Luenser - Ludwig-Maximilians-Universität MünchenPrashant Manohar - University of Southern CaliforniaSamuel F Manzer - University of California, BerkeleyShan-Ping Mao - National Taiwan UniversityNarbe Mardirossian - University of California, BerkeleyAleksandr V Marenich - University of MinnesotaSimon A Maurer - Ludwig-Maximilians-Universität MünchenNicholas J Mayhall - University of California, BerkeleyEric Neuscamman - University of California, BerkeleyC. Melania Oana - University of Southern CaliforniaRoberto Olivares-Amaya - Princeton UniversityDarragh P O'Neill - Research School of Chemistry, Australian National UniversityJohn A Parkhill - University of California, BerkeleyTrilisa M Perrine - University of MichiganRoberto Peverati - University of MinnesotaAlexander Prociuk - University of MichiganDirk R Rehn - Interdisciplinary Center for Scientific ComputingEdina Rosta - University of Southern CaliforniaNicholas J Russ - Q ChemShaama M Sharada - University of California, BerkeleyDavid W Small - University of California, BerkeleyAlexander Sodt - University of California, BerkeleyTamar Stein - Hebrew University of JerusalemDavid Stück - University of California, BerkeleyYu-Chuan Su - National Taiwan UniversityAlex J.W Thom - University of California, BerkeleyTakashi Tsuchimochi - Massachusetts Institute of TechnologyVitalii Vanovschi - University of Southern CaliforniaLeslie Vogt - Harvard UniversityOleg Vydrov - Massachusetts Institute of TechnologyTao Wang - University of Southern CaliforniaMark A Watson - Princeton UniversityJan Wenzel - Interdisciplinary Center for Scientific ComputingAlec White - University of California, BerkeleyChristopher F Williams - The Ohio State UniversityJun Yang - Princeton UniversitySina Yeganeh - Massachusetts Institute of TechnologyShane R Yost - Massachusetts Institute of TechnologyZhi-Qiang You - Institute of Chemistry, Academia SinicaIgor Ying Zhang - Fudan UniversityXing Zhang - The Ohio State UniversityYan Zhao - University of MinnesotaBernard R Brooks - Georgia Institute of TechnologyGarnet K.L Chan - Princeton UniversityDaniel M Chipman - University of Notre DameChristopher J Cramer - University of MinnesotaWilliam A Goddard - California Institute of TechnologyMark S Gordon - Iowa State UniversityWarren J Hehre - Wavefunction IncAndreas Klamt - COSMOlogic GmbH & Co. KGHenry F Schaefer - University of GeorgiaMichael W Schmidt - Iowa State UniversityC. David Sherrill - Georgia Institute of TechnologyDonald G Truhlar - University of MinnesotaArieh Warshel - University of Southern CaliforniaXin Xu - Fudan UniversityAlán Aspuru-Guzik - Harvard UniversityRoi Baer - Hebrew University of JerusalemAlexis T Bell - University of California, BerkeleyNicholas A Besley - University of NottinghamJeng-Da Chai - National Taiwan UniversityAndreas Dreuw - Interdisciplinary Center for Scientific ComputingBarry D Dunietz - Kent State UniversityThomas R Furlani - University at BuffaloSteven R Gwaltney - Mississippi State UniversityChao-Ping Hsu - Institute of Chemistry, Academia SinicaYousung Jung - KAISTJing Kong - Q ChemDaniel S Lambrecht - Q ChemWanZhen Liang - Xiamen UniversityChristian Ochsenfeld - Ludwig-Maximilians-Universität MünchenVitaly A Rassolov - University of South CarolinaLyudmila V Slipchenko - Purdue University West LafayetteJoseph E Subotnik - University of PennsylvaniaTroy Van Voorhis - Massachusetts Institute of TechnologyJohn M Herbert - The Ohio State UniversityAnna I Krylov - University of Southern CaliforniaPeter M.W Gill - Research School of Chemistry, Australian National UniversityMartin Head-Gordon - Department of Chemistry, University of California
- Resource Type
- Journal article
- Publication Details
- Molecular physics, Vol.113(2), pp.184-215
- DOI
- 10.1080/00268976.2014.952696
- ISSN
- 0026-8976
- eISSN
- 1362-3028
- Publisher
- Taylor & Francis
- Language
- English
- Date published
- 01/17/2015
- Academic Unit
- Chemical and Biochemical Engineering
- Record Identifier
- 9984197347602771
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