Journal of Chemical Physics, volume 155, issue 8, pages 84801

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

Evgeny Epifanovsky ¹

Andrew T. B. Gilbert ^{1, 2, 3}

Xintian Feng ^{1, 4, 5}

Joonho Lee ⁵

Yuezhi Mao ⁵

Narbe Mardirossian ^{5, 6}

Pavel Pokhilko ⁴

Alec F. White ⁵

Marc P Coons ⁷

Adrian L Dempwolff ⁸

Zhengting Gan ¹

Diptarka Hait ⁵

Paul R Horn ⁵

Leif D Jacobson ⁷

Ilya Kaliman ^{1, 4}

Jörg Kussmann ⁹

Adrian W Lange ⁷

Ka Un Lao ⁷

Daniel S Levine ⁵

Jie Liu ^{7, 10}

Simon C Mckenzie ²

Adrian F Morrison ^{1, 7}

K. D. Nanda ⁴

Sebastian Mai ^{8, 11}

Dirk R Rehn ⁸

Marta L. Vidal ¹²

Zhi-Qiang You ^{1, 7, 13}

Ying Zhu ⁷

Bushra Alam ⁷

Benjamin J Albrecht ¹⁴

Abdulrahman Aldossary ⁵

Ethan Alguire ¹⁵

Josefine H Andersen ¹²

Vishikh Athavale ¹⁵

DENNIS BARTON ¹⁶

Khadiza Begam ¹⁷

Andrew Behn ⁵

Nicole Bellonzi ¹⁵

Yves A Bernard ⁴

Eric Berquist ^{1, 14}

Hugh G. A. Burton ¹⁸

Abel Carreras ¹⁹

Kevin Carter Fenk ⁷

Romit Chakraborty ^{5, 20}

Alan D Chien ²¹

Kristina D Closser ^{5, 22}

Vale Cofer Shabica ¹⁵

Saswata Dasgupta ⁷

Marc De Wergifosse ⁴

JIA DENG ²

Michael Diedenhofen ²³

Hainam Do ²⁴

Stefan Grimme ²⁵

Po-Tung Fang ²⁶

Shervin Fatehi ^{15, 27, 28}

Qingguo Feng ²⁹

Triet Friedhoff ³⁰

James Gayvert ³¹

Qinghui Ge ⁵

Gergely Gidofalvi ³²

Matthew Goldey ⁵

Joe Gomes ⁵

Cristina E González Espinoza ³³

Sahil Gulania ⁴

Anastasia O Gunina ⁴

Magnus W D Hanson Heine ²⁴

Phillip H P Harbach ⁸

Andreas Hauser ³⁴

Michael F. Herbst ^{8, 35}

Mario Hernández Vera ⁹

Manuel Hodecker ⁸

Zachary C Holden ⁷

Shannon Houck ³⁶

Xunkun Huang ³⁷

Kerwin Hui ²⁶

Bang C Huynh ¹⁸

Maxim Ivanov ⁴

Ádám Jász ³⁸

Hyunjun Ji ³⁹

Hanjie Jiang ²¹

Benjamin Kaduk ⁴⁰

Sven Kähler ⁴

Kirill Khistyaev ⁴

Jaehoon Kim ³⁹

Gergely Kis ³⁸

Phil Klunzinger ⁴¹

Zsuzsanna Koczor Benda ⁹

Joong Hoon Koh ³⁰

Dimitri Kosenkov ⁴²

Laura Koulias ⁴³

Tim Kowalczyk ^{40, 44}

Caroline M Krauter ⁸

Karl Kue ¹³

Alexander A. Kunitsa ³¹

Thomas Kus ⁴

István Ladjánszki ³⁸

Arie Landau ⁴

Keith Lawler ⁵

Daniel Lefrancois ⁸

Susi Lehtola ^{45, 46}

Run R Li ⁴³

Yi Pei Li ⁵

Jiashu Liang ⁵

Marcus Liebenthal ⁴³

Hung-Hsuan Lin ¹³

You-Sheng Lin ²⁶

Fenglai Liu ¹

Kuan-Yu Liu ^{1, 7}

Matthias Loipersberger ⁵

Arne Luenser ⁹

Aaditya Manjanath ¹³

Prashant Uday Manohar ⁴

Erum Mansoor ⁵

Sam F Manzer ⁵

Shan Ping Mao ²⁶

Aleksandr V Marenich ⁴⁷

Thomas Markovich ⁴⁸

Stephen Mason ²⁴

Simon A Maurer ⁹

Peter F Mclaughlin ¹

Maximilian F S J Menger ⁴⁹

Jan Michael Mewes ⁸

Stefanie A Mewes ⁸

Pierpaolo Morgante ⁵⁰

J Wayne Mullinax ⁵⁰

Katherine J Oosterbaan ^{5, 45}

Garrette Paran ^{9, 51}

Alexander Paul ⁸

Suranjan K Paul ⁷

Fabijan Pavošević ⁵²

Pei Zheng ⁵³

Stefan Prager ⁸

Emil I Proynov ¹

ÁDÁM RÁK ³⁸

Eloy Ramos Cordoba ⁵

Bhaskar Rana ⁷

Alan E Rask ²¹

Adam Rettig ⁵

Ryan M Richard ⁷

Fazle Rob ¹

Elliot Rossomme ⁵

Tarek Scheele ⁵⁴

Maximilian Scheurer ⁸

Matthias Schneider ⁸

Nickolai Sergueev ²⁹

Shaama Mallikarjun Sharada ⁵

W. Skomorowski ⁴

David W. Small ⁵

C. Stein ⁵

Yu-Chuan Su ²⁶

Eric J Sundstrom ⁵

Zhen Tao ⁵²

Jonathan Thirman ⁵

Gábor J Tornai ³⁸

Takashi Tsuchimochi ⁴⁰

Norm Tubman ⁵

Srimukh Prasad Veccham ⁵

Oleg Vydrov ⁴⁰

Jan Wenzel ⁸

Jon Witte ⁵

Atsushi Yamada ²⁹

Kun Yao ³⁰

Sina Yeganeh ⁴⁰

Shane R Yost ⁵

Alexander Zech ³³

Igor Ying Zhang ⁵⁵

Xing Zhang ⁷

Yu Zhang ¹

Dmitry Zuev ⁴

Alan Aspuru-Guzik ⁴⁸

Alexis T. Bell ⁵⁶

Nicholas A. Besley ²⁴

Ksenia B Bravaya ³¹

Bernard R Brooks ⁵⁷

David Casanova ¹⁹

Jeng-Da Chai ^{26, 58}

Sonia Coriani ¹²

Christopher S. Cramer ⁴⁷

GYÖRGY CSEREY ^{38, 59}

A. Eugene DePrince ⁴³

Robert A. DiStasio ⁶⁰

Andreas Dreuw ⁸

Barry D. Dunietz ²⁹

Thomas R Furlani ⁶¹

William A. III Goddard ⁶²

Sharon Hammes-Schiffer ⁵²

Teresa Head-Gordon ⁵

Warren J. Hehre ⁴¹

Chao-Ping Hsu ^{13, 58}

Thomas C Jagau ^{9, 51}

Yousung Jung ³⁹

Andreas Klamt ²³

Jing Kong ¹

Daniel S Lambrecht ¹⁴

WanZhen Liang ^{10, 37, 63}

Nicholas J. Mayhall ³⁶

C.William McCurdy ⁶⁴

Jeffrey Neaton ⁶⁵

C. Ochsenfeld ⁹

John Parkhill ³⁰

Roberto Peverati ⁵⁰

Vitaly Rassolov ⁶⁶

Yihan Shao ^{1, 67}

Lyudmila V. Slipchenko ⁴²

Tim Stauch ^{5, 54}

Ryan P Steele ²⁷

Joseph E Subotnik ¹⁵

Alex Thom ¹⁸

Alexandre Tkatchenko ¹⁶

D. G. Truhlar ⁴⁷

Troy Van Voorhis ⁴⁰

TOMASZ WESOŁOWSKI ³³

K. Whaley ⁵

H Lee Woodcock ⁶⁸

Paul M Zimmerman ²¹

Shirin Faraji ⁴⁹

Peter J. Gill ^{2, 3}

Martin Head‐Gordon ⁵

JOHN H. HERBERT ⁷

Anna I. Krylov ⁴

Show full list: 220 authors

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Q-Chem, Inc. 1 , 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA |

Research School of Chemistry, Australian National University 2 , Canberra, Australia |

School of Chemistry, University of Sydney 3 , Sydney, New South Wales, 2006, Australia |

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Department of Chemistry, University of Southern California 4 , Los Angeles, California 90089, USA |

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Department of Chemistry, University of California 5 , Berkeley, California 94720, USA |

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Division of Chemistry and Chemical Engineering, California Institute of Technology 6 , Pasadena, California 91125, USA |

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Department of Chemistry and Biochemistry, The Ohio State University 7 , Columbus, Ohio 43210, USA |

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Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University 8 , Im Neuenheimer Feld 205, 69120 Heidelberg, Germany |

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Department of Chemistry, Ludwig Maximilian University 9 , Butenandtstr. 7, D-81377 München, Germany |

¹⁰

Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China 10 , Hefei, Anhui 230026, China |

¹¹

Department of Chemistry, Loughborough University 11 , Loughborough, United Kingdom |

¹²

Department of Chemistry, Technical University of Denmark 12 , Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark |

¹³

Institute of Chemistry, Academia Sinica 13 , 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan |

¹⁴

Department of Chemistry, University of Pittsburgh 14 , Pittsburgh, Pennsylvania 15260, USA |

¹⁵

Department of Chemistry, University of Pennsylvania 15 , Philadelphia, Pennsylvania 19104, USA |

¹⁶

Department of Physics and Materials Science, University of Luxembourg 16 , L-1511 Luxembourg, Luxembourg |

¹⁷

Department of Physics, Kent State University 17 , Kent, Ohio 44242, USA |

¹⁸

Department of Chemistry, University of Cambridge 18 , Cambridge, United Kingdom |

¹⁹

Donostia International Physics Center 19 , 20080 Donostia, Euskadi, Spain |

²⁰

Materials Science Division, Lawrence Berkeley National Laboratory 20 , Berkeley, California 94720, USA |

²¹

Department of Chemistry, University of Michigan 21 , Ann Arbor, Michigan 48109, USA |

²²

Department of Chemistry 22 , Fresno State, Fresno, California 93740, USA |

²³

COSMOlogic GmbH & Co. KG 23 , Imbacher Weg 46, D-51379 Leverkusen, Germany |

²⁴

School of Chemistry, University of Nottingham 24 , Nottingham, United Kingdom |

²⁵

Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie 25 , Beringstr. 4, 53115 Bonn, Germany |

²⁶

Department of Physics, National Taiwan University 26 , Taipei 10617, Taiwan |

²⁷

Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah 27 , Salt Lake City, Utah 84112, USA |

²⁸

Department of Chemistry, The University of Texas Rio Grande Valley 28 , Edinburg, Texas 78539, USA |

²⁹

Department of Chemistry and Biochemistry, Kent State University 29 , Kent, Ohio 44240, USA |

³⁰

Department of Chemistry and Biochemistry, University of Notre Dame 30 , Notre Dame, Indiana 46556, USA |

³¹

Department of Chemistry, Boston University 31 , Boston, Massachusetts 02215, USA |

³²

Department of Chemistry and Biochemistry, Gonzaga University 32 , Spokane, Washington 99258, USA |

³³

Department of Physical Chemistry, University of Geneva 33 , 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland |

³⁴

Institute of Experimental Physics, Graz University of Technology 34 , Graz, Austria |

³⁵

Centre d’Enseignement et de Recherche en Mathématiques Informatique et Calcul Scientifique (CERMICS), École des Ponts Paris Tech and Institut National de Recherche en Informatique et en Automatique (INRIA) 35 , 6 & 8 Avenue Blaise Pascal, Cité Descartes, Champs sur Marne, 77455 Marne-La-Vallée Cedex 2, France |

³⁶

Department of Chemistry, Virginia Tech 36 , Blacksburg, Virginia 24061, USA |

³⁷

Department of Chemistry, Xiamen University 37 , Xiamen 361005, China |

³⁸

Stream Novation Ltd. 38 , Práter utca 50/a, H-1083 Budapest, Hungary |

³⁹

Graduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST) 39 , Daejeon 34141, Republic of Korea |

⁴⁰

Department of Chemistry, Massachusetts Institute of Technology 40 , Cambridge, Massachusetts 02139, USA |

⁴¹

Wavefunction, Inc. 41 , Irvine, California 92612, USA |

⁴²

Department of Chemistry, Purdue University 42 , West Lafayette, Indiana 47907, USA |

⁴³

Department of Chemistry and Biochemistry, Florida State University 43 , Tallahassee, Florida 32306, USA |

⁴⁴

Department of Chemistry, Western Washington University 44 , Bellingham, Washington 98225, USA |

⁴⁵

Chemical Sciences Division, Lawrence Berkeley National Laboratory 45 , Berkeley, California 94720, USA |

⁴⁶

Department of Chemistry, University of Helsinki 46 , P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland |

⁴⁷

Department of Chemistry, University of Minnesota 47 , Minneapolis, Minnesota 55455, USA |

⁴⁸

Department of Chemistry and Chemical Biology, Harvard University 48 , Cambridge, Massachusetts 02138, USA |

⁴⁹

Zernike Institute for Advanced Materials, University of Groningen 49 , 9774AG Groningen, The Netherlands |

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Department of Chemistry, Florida Institute of Technology 50 , Melbourne, Florida 32901, USA |

⁵¹

Department of Chemistry, KU Leuven 51 , Leuven, Belgium |

⁵²

Department of Chemistry, Yale University 52 , New Haven, Connecticut 06520, USA |

⁵³

School of Electrical and Computer Engineering, University of Oklahoma 53 , Norman, Oklahoma 73019, USA |

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Institute for Physical and Theoretical Chemistry, University of Bremen 54 , Bremen, Germany |

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Department of Chemistry, Fudan University 55 , Shanghai 200433, China |

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Department of Chemical Engineering, University of California 56 , Berkeley, California 94720, USA |

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Laboratory of Computational Biophysics, National Institute of Health 57 , Bethesda, Maryland 20892, USA |

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Physics Division, National Center for Theoretical Sciences, National Taiwan University 58 , 1, Sec. 4, Roosevelt Rd., Taipei 10617, Taiwan |

⁵⁹

Faculty of Information Technology and Bionics, Pázmány Péter Catholic University 59 , Práter str. 50/a, 1083 Budapest, Hungary |

⁶⁰

Department of Chemistry and Chemical Biology, Cornell University 60 , Ithaca, New York 14853, USA |

⁶¹

Department of Chemistry, University at Buffalo, State University of New York 61 , Buffalo, New York 14260, USA |

⁶²

Materials and Process Simulation Center, California Institute of Technology 62 , Pasadena, California 91125, USA |

⁶³

Department of Chemical Physics, University of Science and Technology of China 63 , Hefei, Anhui, 230026, China |

⁶⁴

Department of Chemistry, University of California 64 , Davis, California 95616, USA |

⁶⁵

Department of Physics, University of California 65 , Berkeley, California 94720, USA |

⁶⁶

Department of Chemistry and Biochemistry, University of South Carolina 66 , Columbia, South Carolina 29208, USA |

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Department of Chemistry and Biochemistry, University of Oklahoma 67 , Norman, Oklahoma 73019, USA |

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Department of Chemistry, University of South Florida 68 , Tampa, Florida 33620, USA |

Publication type: Journal Article

Publication date: 2021-08-23

AIP Publishing

Journal: Journal of Chemical Physics

scimago Q1

SJR: 1.101

CiteScore: 7.4

Impact factor: 3.1

ISSN: 00219606, 10897690

DOI: 10.1063/5.0055522

Copy DOI

PubMed ID: 34470363

Physical and Theoretical Chemistry

General Physics and Astronomy

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.

Found

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