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 Kus̈, Arie Landau, Jie Liu, Emil I. ProynovYoung Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock, 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, 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. Oneill, 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, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer, 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

Research output: Contribution to journalArticle

1302 Scopus citations

Abstract

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 Cr2 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.

Original languageEnglish (US)
Pages (from-to)184-215
Number of pages32
JournalMolecular Physics
Volume113
Issue number2
DOIs
StatePublished - Jan 17 2015

Keywords

  • Q-CHEM
  • computational modelling
  • density functional theory
  • electron correlation
  • electronic structure theory
  • quantum chemistry
  • software

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    Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kus̈, T., Landau, A., Liu, J., ... Head-Gordon, M. (2015). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics, 113(2), 184-215. https://doi.org/10.1080/00268976.2014.952696