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

Evgeny Epifanovsky; Andrew TB Gilbert; Xintian Feng; Joonho Lee; Yuezhi Mao; Narbe Mardirossian; Pavel Pokhilko; Alec F White; Marc P Coons; Adrian L Dempwolff; Zhengting Gan; Diptarka Hait; Paul R Horn; Leif D Jacobson; Ilya Kaliman; Jörg Kussmann; Adrian W Lange; Ka Un Lao; Daniel S Levine; Jie Liu; Simon C McKenzie; Adrian F Morrison; Kaushik D Nanda; Felix Plasser; Dirk R Rehn; Marta L Vidal; Zhi-Qiang You; Ying Zhu; Bushra Alam; Benjamin J Albrecht; Abdulrahman Aldossary; Ethan Alguire; Josefine H Andersen; Vishikh Athavale; Dennis Barton; Khadiza Begam; Andrew Behn; Nicole Bellonzi; Yves A Bernard; Eric J Berquist; Hugh GA Burton; Abel Carreras; Kevin Carter-Fenk; Romit Chakraborty; Alan D Chien; Kristina D Closser; Vale Cofer-Shabica; Saswata Dasgupta; Marc De Wergifosse; Jia Deng; Michael Diedenhofen; Hainam Do; Sebastian Ehlert; Po-Tung Fang; Shervin Fatehi; Qingguo Feng; Triet Friedhoff; James Gayvert; Qinghui Ge; Gergely Gidofalvi; Matthew Goldey; Joe Gomes; Cristina E González-Espinoza; Sahil Gulania; Anastasia O Gunina; Magnus WD Hanson-Heine; Phillip HP Harbach; Andreas Hauser; Michael F Herbst; Mario Hernández Vera; Manuel Hodecker; Zachary C Holden; Shannon Houck; Xunkun Huang; Kerwin Hui; Bang C Huynh; Maxim Ivanov; Ádám Jász; Hyunjun Ji; Hanjie Jiang; Benjamin Kaduk; Sven Kähler; Kirill Khistyaev; Jaehoon Kim; Gergely Kis; Phil Klunzinger; Zsuzsanna Koczor-Benda; Joong Hoon Koh; Dimitri Kosenkov; Laura Koulias; Tim Kowalczyk; Caroline M Krauter; Karl Kue; Alexander Kunitsa; Thomas Kus; István Ladjánszki; Arie Landau; Keith V Lawler; Daniel Lefrancois; Susi Lehtola; Run R Li; Yi-Pei Li; Jiashu Liang; Marcus Liebenthal; Hung-Hsuan Lin; You-Sheng Lin; Fenglai Liu; Kuan-Yu Liu; Matthias Loipersberger; Arne Luenser; Aaditya Manjanath; Prashant Manohar; Erum Mansoor; Sam F Manzer; Shan-Ping Mao; Aleksandr V Marenich; Thomas Markovich; Stephen Mason; Simon A Maurer; Peter F McLaughlin; Maximilian FSJ Menger; Jan-Michael Mewes; Stefanie A Mewes; Pierpaolo Morgante; J Wayne Mullinax; Katherine J Oosterbaan; Garrette Paran; Alexander C Paul; Suranjan K Paul; Fabijan Pavošević; Zheng Pei; Stefan Prager; Emil I Proynov; Ádám Rák; Eloy Ramos-Cordoba; Bhaskar Rana; Alan E Rask; Adam Rettig; Ryan M Richard; Fazle Rob; Elliot Rossomme; Tarek Scheele; Maximilian Scheurer; Matthias Schneider; Nickolai Sergueev; Shaama M Sharada; Wojciech Skomorowski; David W Small; Christopher J Stein; Yu-Chuan Su; Eric J. Sundstrom; Zhen Tao; Jonathan Thirman; Gábor J. Tornai; Takashi Tsuchimochi; Norm M. Tubman; Srimukh Prasad Veccham; Oleg Vydrov; Jan Wenzel; Jon Witte; Atsushi Yamada; Kun Yao; Sina Yeganeh; Shane R. Yost; Alexander Zech; Igor Ying Zhang; Xing Zhang; Yu Zhang; Dmitry Zuev; Alán Aspuru-Guzik; Alexis T. Bell; Nicholas A. Besley; Ksenia B. Bravaya; Bernard R. Brooks; David Casanova; Jeng-Da Chai; Sonia Coriani; Christopher J. Cramer; György Cserey; A. Eugene DePrince III; Robert A. DiStasio Jr.; Andreas Dreuw; Barry D. Dunietz; Thomas R. Furlani; William A. Goddard III; Sharon Hammes-Schiffer; Teresa Head-Gordon; Warren J. Hehre; Chao-Ping Hsu; Thomas-C. Jagau; Yousung Jung; Andreas Klamt; Jing Kong; Daniel S. Lambrecht; WanZhen Liang; Nicholas J. Mayhall; C. William McCurdy; Jeffrey B. Neaton; Christian Ochsenfeld; John A. Parkhill; Roberto Peverati; Vitaly A. Rassolov; Yihan Shao; Lyudmila V. Slipchenko; Tim Stauch; Ryan P. Steele; Joseph E. Subotnik; Alex J. W. Thom; Alexandre Tkatchenko; Donald G. Truhlar; Troy Van Voorhis; Tomasz A. Wesolowski; K. Birgitta Whaley; H. Lee Woodcock III; Paul M. Zimmerman; Shirin Faraji; Peter M. W. Gill; Martin Head-Gordon; John M. Herbert; Anna I. Krylov

Please use this identifier to cite or link to this item: http://ir.sinica.edu.tw/handle/201000000A/84862

Title:	Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Authors:	Evgeny Epifanovsky Andrew TB Gilbert Xintian Feng Joonho Lee Yuezhi Mao Narbe Mardirossian Pavel Pokhilko Alec F White Marc P Coons Adrian L Dempwolff Zhengting Gan Diptarka Hait Paul R Horn Leif D Jacobson Ilya Kaliman Jörg Kussmann Adrian W Lange Ka Un Lao Daniel S Levine Jie Liu Simon C McKenzie Adrian F Morrison Kaushik D Nanda Felix Plasser Dirk R Rehn Marta L Vidal Zhi-Qiang You Ying Zhu Bushra Alam Benjamin J Albrecht Abdulrahman Aldossary Ethan Alguire Josefine H Andersen Vishikh Athavale Dennis Barton Khadiza Begam Andrew Behn Nicole Bellonzi Yves A Bernard Eric J Berquist Hugh GA Burton Abel Carreras Kevin Carter-Fenk Romit Chakraborty Alan D Chien Kristina D Closser Vale Cofer-Shabica Saswata Dasgupta Marc De Wergifosse Jia Deng Michael Diedenhofen Hainam Do Sebastian Ehlert Po-Tung Fang Shervin Fatehi Qingguo Feng Triet Friedhoff James Gayvert Qinghui Ge Gergely Gidofalvi Matthew Goldey Joe Gomes Cristina E González-Espinoza Sahil Gulania Anastasia O Gunina Magnus WD Hanson-Heine Phillip HP Harbach Andreas Hauser Michael F Herbst Mario Hernández Vera Manuel Hodecker Zachary C Holden Shannon Houck Xunkun Huang Kerwin Hui Bang C Huynh Maxim Ivanov Ádám Jász Hyunjun Ji Hanjie Jiang Benjamin Kaduk Sven Kähler Kirill Khistyaev Jaehoon Kim Gergely Kis Phil Klunzinger Zsuzsanna Koczor-Benda Joong Hoon Koh Dimitri Kosenkov Laura Koulias Tim Kowalczyk Caroline M Krauter Karl Kue Alexander Kunitsa Thomas Kus István Ladjánszki Arie Landau Keith V Lawler Daniel Lefrancois Susi Lehtola Run R Li Yi-Pei Li Jiashu Liang Marcus Liebenthal Hung-Hsuan Lin You-Sheng Lin Fenglai Liu Kuan-Yu Liu Matthias Loipersberger Arne Luenser Aaditya Manjanath Prashant Manohar Erum Mansoor Sam F Manzer Shan-Ping Mao Aleksandr V Marenich Thomas Markovich Stephen Mason Simon A Maurer Peter F McLaughlin Maximilian FSJ Menger Jan-Michael Mewes Stefanie A Mewes Pierpaolo Morgante J Wayne Mullinax Katherine J Oosterbaan Garrette Paran Alexander C Paul Suranjan K Paul Fabijan Pavošević Zheng Pei Stefan Prager Emil I Proynov Ádám Rák Eloy Ramos-Cordoba Bhaskar Rana Alan E Rask Adam Rettig Ryan M Richard Fazle Rob Elliot Rossomme Tarek Scheele Maximilian Scheurer Matthias Schneider Nickolai Sergueev Shaama M Sharada Wojciech Skomorowski David W Small Christopher J Stein Yu-Chuan Su Eric J. Sundstrom Zhen Tao Jonathan Thirman Gábor J. Tornai Takashi Tsuchimochi Norm M. Tubman Srimukh Prasad Veccham Oleg Vydrov Jan Wenzel Jon Witte Atsushi Yamada Kun Yao Sina Yeganeh Shane R. Yost Alexander Zech Igor Ying Zhang Xing Zhang Yu Zhang Dmitry Zuev Alán Aspuru-Guzik Alexis T. Bell Nicholas A. Besley Ksenia B. Bravaya Bernard R. Brooks David Casanova Jeng-Da Chai Sonia Coriani Christopher J. Cramer György Cserey A. Eugene DePrince III Robert A. DiStasio Jr. Andreas Dreuw Barry D. Dunietz Thomas R. Furlani William A. Goddard III Sharon Hammes-Schiffer Teresa Head-Gordon Warren J. Hehre Chao-Ping Hsu Thomas-C. Jagau Yousung Jung Andreas Klamt Jing Kong Daniel S. Lambrecht WanZhen Liang Nicholas J. Mayhall C. William McCurdy Jeffrey B. Neaton Christian Ochsenfeld John A. Parkhill Roberto Peverati Vitaly A. Rassolov Yihan Shao Lyudmila V. Slipchenko Tim Stauch Ryan P. Steele Joseph E. Subotnik Alex J. W. Thom Alexandre Tkatchenko Donald G. Truhlar Troy Van Voorhis Tomasz A. Wesolowski K. Birgitta Whaley H. Lee Woodcock III Paul M. Zimmerman Shirin Faraji Peter M. W. Gill Martin Head-Gordon John M. Herbert Anna I. Krylov
Issue Date:	2021-08-23
Relation:	The Journal of Chemical Physics 155, 084801
URI:	http://ir.sinica.edu.tw/handle/201000000A/84862
ISSN:	http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Drexel&SrcApp=hagerty_opac&KeyRecord=0021-9606&DestApp=JCR&RQ=IF_CAT_BOXPLOT
URL:	http://dx.doi.org/10.1063/5.0055522
Appears in Collections:	化學研究所

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