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

Author:

Epifanovsky Evgeny1,Gilbert Andrew T. B.123,Feng Xintian145ORCID,Lee Joonho5,Mao Yuezhi5ORCID,Mardirossian Narbe56,Pokhilko Pavel4,White Alec F.5ORCID,Coons Marc P.7ORCID,Dempwolff Adrian L.8ORCID,Gan Zhengting1,Hait Diptarka5ORCID,Horn Paul R.5,Jacobson Leif D.7,Kaliman Ilya14,Kussmann Jörg9,Lange Adrian W.7,Lao Ka Un7ORCID,Levine Daniel S.5ORCID,Liu Jie710ORCID,McKenzie Simon C.2,Morrison Adrian F.17,Nanda Kaushik D.4ORCID,Plasser Felix811ORCID,Rehn Dirk R.8ORCID,Vidal Marta L.12ORCID,You Zhi-Qiang1713,Zhu Ying7ORCID,Alam Bushra7,Albrecht Benjamin J.14,Aldossary Abdulrahman5,Alguire Ethan15,Andersen Josefine H.12ORCID,Athavale Vishikh15ORCID,Barton Dennis16,Begam Khadiza17,Behn Andrew5,Bellonzi Nicole15ORCID,Bernard Yves A.4,Berquist Eric J.114ORCID,Burton Hugh G. A.18ORCID,Carreras Abel19,Carter-Fenk Kevin7ORCID,Chakraborty Romit520ORCID,Chien Alan D.21ORCID,Closser Kristina D.522ORCID,Cofer-Shabica Vale15ORCID,Dasgupta Saswata7ORCID,de Wergifosse Marc4ORCID,Deng Jia2,Diedenhofen Michael23ORCID,Do Hainam24,Ehlert Sebastian25ORCID,Fang Po-Tung26,Fatehi Shervin152728ORCID,Feng Qingguo29ORCID,Friedhoff Triet30ORCID,Gayvert James31,Ge Qinghui5,Gidofalvi Gergely32,Goldey Matthew5,Gomes Joe5,González-Espinoza Cristina E.33ORCID,Gulania Sahil4ORCID,Gunina Anastasia O.4ORCID,Hanson-Heine Magnus W. D.24ORCID,Harbach Phillip H. P.8,Hauser Andreas34ORCID,Herbst Michael F.835ORCID,Hernández Vera Mario9ORCID,Hodecker Manuel8ORCID,Holden Zachary C.7,Houck Shannon36,Huang Xunkun37,Hui Kerwin26ORCID,Huynh Bang C.18ORCID,Ivanov Maxim4,Jász Ádám38ORCID,Ji Hyunjun39,Jiang Hanjie21ORCID,Kaduk Benjamin40,Kähler Sven4ORCID,Khistyaev Kirill4,Kim Jaehoon39ORCID,Kis Gergely38,Klunzinger Phil41,Koczor-Benda Zsuzsanna9,Koh Joong Hoon30ORCID,Kosenkov Dimitri42,Koulias Laura43,Kowalczyk Tim4044ORCID,Krauter Caroline M.8,Kue Karl13,Kunitsa Alexander31ORCID,Kus Thomas4,Ladjánszki István38ORCID,Landau Arie4ORCID,Lawler Keith V.5ORCID,Lefrancois Daniel8ORCID,Lehtola Susi4546ORCID,Li Run R.43ORCID,Li Yi-Pei5ORCID,Liang Jiashu5ORCID,Liebenthal Marcus43,Lin Hung-Hsuan13,Lin You-Sheng26,Liu Fenglai1,Liu Kuan-Yu17ORCID,Loipersberger Matthias5,Luenser Arne9,Manjanath Aaditya13,Manohar Prashant4ORCID,Mansoor Erum5,Manzer Sam F.5,Mao Shan-Ping26,Marenich Aleksandr V.47ORCID,Markovich Thomas48,Mason Stephen24,Maurer Simon A.9,McLaughlin Peter F.1ORCID,Menger Maximilian F. S. J.49,Mewes Jan-Michael8ORCID,Mewes Stefanie A.8ORCID,Morgante Pierpaolo50ORCID,Mullinax J. Wayne50,Oosterbaan Katherine J.545,Paran Garrette951ORCID,Paul Alexander C.8ORCID,Paul Suranjan K.7,Pavošević Fabijan52ORCID,Pei Zheng53,Prager Stefan8,Proynov Emil I.1,Rák Ádám38,Ramos-Cordoba Eloy5ORCID,Rana Bhaskar7ORCID,Rask Alan E.21,Rettig Adam5ORCID,Richard Ryan M.7ORCID,Rob Fazle1,Rossomme Elliot5ORCID,Scheele Tarek54ORCID,Scheurer Maximilian8ORCID,Schneider Matthias8,Sergueev Nickolai29,Sharada Shaama M.5ORCID,Skomorowski Wojciech4ORCID,Small David W.5,Stein Christopher J.5ORCID,Su Yu-Chuan26,Sundstrom Eric J.5,Tao Zhen52ORCID,Thirman Jonathan5ORCID,Tornai Gábor J.38ORCID,Tsuchimochi Takashi40ORCID,Tubman Norm M.5ORCID,Veccham Srimukh Prasad5ORCID,Vydrov Oleg40,Wenzel Jan8ORCID,Witte Jon5ORCID,Yamada Atsushi29ORCID,Yao Kun30ORCID,Yeganeh Sina40,Yost Shane R.5ORCID,Zech Alexander33ORCID,Zhang Igor Ying55,Zhang Xing7ORCID,Zhang Yu1,Zuev Dmitry4,Aspuru-Guzik Alán48ORCID,Bell Alexis T.56,Besley Nicholas A.24ORCID,Bravaya Ksenia B.31,Brooks Bernard R.57,Casanova David19ORCID,Chai Jeng-Da2658ORCID,Coriani Sonia12ORCID,Cramer Christopher J.47ORCID,Cserey György3859,DePrince A. Eugene43ORCID,DiStasio Robert A.60ORCID,Dreuw Andreas8ORCID,Dunietz Barry D.29ORCID,Furlani Thomas R.61ORCID,Goddard William A.62ORCID,Hammes-Schiffer Sharon52ORCID,Head-Gordon Teresa5ORCID,Hehre Warren J.41,Hsu Chao-Ping1358ORCID,Jagau Thomas-C.951ORCID,Jung Yousung39,Klamt Andreas23ORCID,Kong Jing1,Lambrecht Daniel S.14,Liang WanZhen103763ORCID,Mayhall Nicholas J.36ORCID,McCurdy C. William64,Neaton Jeffrey B.65ORCID,Ochsenfeld Christian9ORCID,Parkhill John A.30ORCID,Peverati Roberto50ORCID,Rassolov Vitaly A.66ORCID,Shao Yihan167ORCID,Slipchenko Lyudmila V.42ORCID,Stauch Tim554ORCID,Steele Ryan P.27,Subotnik Joseph E.15ORCID,Thom Alex J. W.18ORCID,Tkatchenko Alexandre16,Truhlar Donald G.47ORCID,Van Voorhis Troy40ORCID,Wesolowski Tomasz A.33ORCID,Whaley K. Birgitta5ORCID,Woodcock H. Lee68,Zimmerman Paul M.21ORCID,Faraji Shirin49ORCID,Gill Peter M. W.23ORCID,Head-Gordon Martin5ORCID,Herbert John M.7ORCID,Krylov Anna I.4ORCID

Affiliation:

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

34. Institute of Experimental Physics, Graz University of Technology, 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), 6 & 8 Avenue Blaise Pascal, Cité Descartes, Champs sur Marne, 77455 Marne-La-Vallée Cedex 2, France

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

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

38. Stream Novation Ltd., 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), Daejeon 34141, Republic of Korea

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Funder

Foundation for the National Institutes of Health

U.S. Department of Energy

U.S. Department of Defense

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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