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Published 2015 | metadata_only
Journal Article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao, Yihan
Gan, Zhengting
Epifanovsky, Evgeny
Gilbert, Andrew T. B.
Wormit, Michael
Kussmann, Joerg
Lange, Adrian W.
Behn, Andrew
Deng, Jia
Feng, Xintian
Ghosh, Debashree
Goldey, Matthew
Horn, Paul R.
Jacobson, Leif D.
Kaliman, Ilya
Khaliullin, Rustam Z.
Kuś, Tomasz
Landau, Arie
Liu, Jie
Proynov, Emil I.
Rhee, Young Min
Richard, Ryan M.
Rohrdanz, Mary A.
Steele, Ryan P.
Sundstrom, Eric J.
Woodcock, H. Lee
Zimmerman, Paul M.
Zuev, Dmitry
Albrecht, Ben
Alguire, Ethan
Austin, Brian J.
Beran, Gregory J. O.
Bernard, Yves A.
Berquist, Eric
Brandhorst, Kai
Bravaya, Ksenia B.
Brown, Shawn T.
Casanova, David
Chang, Chun-Min
Chen, Yunqing
Chien, Siu Hung
Closser, Kristina D.
Crittenden, Deborah L.
Diedenhofen, Michael
DiStasio, Robert A.
Do, Hainam
Dutoi, Anthony D.
Edgar, Richard G.
Fatehi, Shervin
Fusti-Molnar, Laszlo
Ghysels, An
Golubeva-Zadorozhnaya, Anna
Gomes, Joseph
Hanson-Heine, Magnus W. D.
Harbach, Philipp H. P.
Hauser, Andreas W.
Hohenstein, Edward G.
Holden, Zachary C.
Jagau, Thomas-C.
Ji, Hyunjun
Kaduk, Benjamin
Khistyaev, Kirill
Kim, Jaehoon
Kim, Jihan
King, Rollin A.
Klunzinger, Phil
Kosenkov, Dmytro
Kowalczyk, Tim
Krauter, Caroline M.
Lao, Ka Un
Laurent, Adèle D.
Lawler, Keith V.
Levchenko, Sergey V.
Lin, Ching Yeh
Liu, Fenglai
Livshits, Ester
Lochan, Rohini C.
Luenser, Arne
Manohar, Prashant
Manzer, Samuel F.
Mao, Shan-Ping
Mardirossian, Narbe
Marenich, Aleksandr V.
Maurer, Simon A.
Mayhall, Nicholas J.
Neuscamman, Eric
Oana, C. Melania
Olivares-Amaya, Roberto
O'Neill, Darragh P.
Parkhill, John A.
Perrine, Trilisa M.
Peverati, Roberto
Prociuk, Alexander
Rehn, Dirk R.
Rosta, Edina
Russ, Nicholas J.
Sharada, Shaama M.
Sharma, Sandeep
Small, David W.
Sodt, Alexander
Stein, Tamar
Stück, David
Su, Yu-Chuan
Thom, Alex J. W.
Tsuchimochi, Takashi
Vanovschi, Vitalii
Vogt, Leslie
Vydrov, Oleg
Wang, Tao
Watson, Mark A.
Wenzel, Jan
White, Alec
Williams, Christopher F.
Yang, Jun
Yeganeh, Sina
Yost, Shane R.
You, Zhi-Qiang
Zhang, Igor Ying
Zhang, Xing
Zhao, Yan
Brooks, Bernard R.
Chan, Garnet K. L.
Chipman, Daniel M.
Cramer, Christopher J.
Goddard, William A.
Gordon, Mark S.
Hehre, Warren J.
Klamt, Andreas
Schaefer, Henry F.
Schmidt, Michael W.
Sherrill, C. David
Truhlar, Donald G.
Warshel, Arieh
Xu, Xin
Aspuru-Guzik, Alán
Baer, Roi
Bell, Alexis T.
Besley, Nicholas A.
Chai, Jeng-Da
Dreuw, Andreas
Dunietz, Barry D.
Furlani, Thomas R.
Gwaltney, Steven R.
Hsu, Chao-Ping
Jung, Yousung
Kong, Jing
Lambrecht, Daniel S.
Liang, WanZhen
Ochsenfeld, Christian
Rassolov, Vitaly A.
Slipchenko, Lyudmila V.
Subotnik, Joseph E.
Van Voorhis, Troy
Herbert, John M.
Krylov, Anna I.
Gill, Peter M.W.
Head-Gordon, Martin


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.

Additional Information

© 2016 Informa UK Limited. Received 29 May 2014, Accepted 01 Aug 2014, Published online: 03 Sep 2014.

Additional details

August 20, 2023
August 20, 2023