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Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package Molecular Physics An International Journal at the Interface Between Chemistry and Physics ISSN: 0026-8976 (Print) 1362-3028 (Online) Journal homepage: http://www.tandfonline.com/loi/tmph20 Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kuś, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock III, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun-Min Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio Jr., Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva- Zadorozhnaya, Joseph Gomes, Magnus W.D. Hanson-Heine, Philipp H.P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adèle D. Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O’Neill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stück, Yu-Chuan Su, Alex J.W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K.L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard III, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer III, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alán Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng- Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M.W. Gill & Martin Head-Gordon To cite this article: Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kuś, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock III, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun-Min Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio Jr., Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W.D. Hanson- Heine, Philipp H.P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adèle D. Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O’Neill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stück, Yu- Chuan Su, Alex J.W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K.L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard III, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer III, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alán Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng-Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M.W. Gill & Martin Head-Gordon (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Molecular Physics, 113:2, 184-215, DOI: 10.1080/00268976.2014.952696 To link to this article: https://doi.org/10.1080/00268976.2014.952696 Published online: 03 Sep 2014. Submit your article to this journal Article views: 4339 View Crossmark data Citing articles: 728 View citing articles Full Terms & Conditions of access and use can be found at http://www.tandfonline.com/action/journalInformation?journalCode=tmph20 Molecular Physics, 2015 Vol. 113, No. 2, 184–215, http://dx.doi.org/10.1080/00268976.2014.952696 RESEARCH ARTICLE Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Yihan Shaoa, Zhengting Gana, Evgeny Epifanovskya,b,c, Andrew T.B. Gilbertd, Michael Wormite, Joerg Kussmannf, Adrian W. Langeg, Andrew Behnc, Jia Dengd, Xintian Fengb, Debashree Ghoshb,1, Matthew Goldeyc, Paul R. Hornc,Leif D. Jacobsong, Ilya Kalimanh, Rustam Z. Khaliullinc, Tomasz Kus´b, Arie Landaub,2,JieLiui,g,EmilI.Proynova,3, Young Min Rheec,4, Ryan M. Richardg, Mary A. Rohrdanzg,5, Ryan P. Steelej, Eric J. Sundstromc, H. Lee Woodcock IIIad, Paul M. Zimmermanc,k, Dmitry Zuevb, Ben Albrechtl, Ethan Alguires, Brian Austinc, Gregory J. O. Beranm, Yves A. Bernardb, Eric Berquistl, Kai Brandhorstc,6, Ksenia B. Bravayab,7, Shawn T. Browna,8, David Casanovac,n, Chun-Min Changa, Yunqing Chenk, Siu Hung Chiena, Kristina D. Clossera, Deborah L. Crittendend,9, Michael Diedenhofeno, Robert A. DiStasio Jr.c, Hainam Dop, Anthony D. Dutoiq, Richard G. Edgarr, Shervin Fatehis,j, Laszlo Fusti-Molnara,10, An Ghyselst,11, Anna Golubeva-Zadorozhnayab, Joseph Gomesc, Magnus W.D. Hanson-Heinep, Philipp H.P. Harbache, Andreas W. Hauserc, Edward G. Hohensteinu, Zachary C. Holdeng, Thomas-C. Jagaub, Hyunjun Jiv, Benjamin Kadukw, Kirill Khistyaevb, Jaehoon Kimv, Jihan Kimc,12, Rollin A. Kingx, Phil Klunzingery, Dmytro Kosenkovh,13, Tim Kowalczykw,14, Caroline M. Krautere,KaUnLaog,Adele` D. Laurentb,15, Keith V.Lawlerc,16, Sergey V.Levchenkob,17, Ching Yeh Lind, Fenglai Liual, Ester Livshitsz, Rohini C. Lochanc, Arne Luenserf, Prashant Manoharb,18, Samuel F. Manzerc, Shan-Ping Maoaa, Narbe Mardirossianc, Aleksandr V.Marenichab, Simon A. Maurerf, Nicholas J. Mayhallc, Eric Neuscammanc, C. Melania Oanab, Roberto Olivares-Amayar,ac, Darragh P. O’Neilld, John A. Parkhillc,19, Trilisa M. Perrinek,20, Roberto Peveratiab,c, Alexander Prociukk,DirkR.Rehne, Edina Rostab,21, Nicholas J. Russa, Shaama M. Sharadac, Sandeep Sharmaac, David W. Smallc, Alexander Sodtc,t, Tamar Steinz,5,DavidStuck¨ c, Yu-Chuan Suaa,Alex J.W. Thomc,22, Takashi Tsuchimochiw, Vitalii Vanovschib, Leslie Vogtr, Oleg Vydrovw, Tao Wangb,MarkA.Watsonac,r, Jan Wenzele, Alec Whitec, Christopher F. Williamsg, Jun Yangac, Sina Yeganehw, Shane R. Yostc,w, Zhi-Qiang Youae,g, Igor Ying Zhangaf, Xing Zhangg, Yan Zhaoab, Bernard R. Brookst, Garnet K.L. Chanac, Daniel M. Chipmanag, Christopher J. Cramerab, William A. Goddard IIIah, Mark S. Gordonai, Warren J. Hehrey, Andreas Klamto, Henry F. Schaefer IIIaj, Michael W. Schmidtai, C. David Sherrillu, Donald G. Truhlarab, Arieh Warshelb,XinXuaf,Alan´ Aspuru-Guzikr, Roi Baerz, Alexis T. Bellc, Nicholas A. Besleyp, Jeng-Da Chaiaa, Andreas Dreuwe, Barry D. Dunietzak, Thomas R. Furlanial,Steven R. Gwaltneyam, Chao-Ping Hsuae, Yousung Jungv, Jing Konga,3, Daniel S. Lambrechtl, WanZhen Liangi, Christian Ochsenfeldf, Vitaly A. Rassolovan, Lyudmila V.Slipchenkoh, Joseph E. Subotniks, Troy Van Voorhisw, John M. Herbertg, Anna I. Krylovb, Peter M.W. Gilld and Martin Head-Gordonc,∗ aQ-Chem Inc, Pleasanton, CA, USA; bDepartment of Chemistry, University of Southern California, Los Angeles, CA, USA; cDepartment of Chemistry, University of California, Berkeley, CA, USA; dResearch School of Chemistry, Australian National University, Canberra, Australia; eInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, Germany; fDepartment of Chemistry, University
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