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; 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

doi:10.1080/00268976.2014.952696

Cited by 3,000

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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, 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·2015·Molecular Physics

DOI 10.1080/00268976.2014.952696

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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.

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A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
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Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
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Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343
The Density Matrix Renormalization Group in Quantum Chemistry
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Self-citation
Ab initio quantum chemistry using the density matrix renormalization group
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Authors: 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., Kuś, T., Landau, A., Liu, J., Proynov, E. I., Rhee, Y. M., Richard, R. M., Rohrdanz, M. A., Steele, R. P., Sundstrom, E. J., Woodcock, H. L., Zimmerman, P. M., Zuev, D., Albrecht, B., Alguire, E., Austin, B., Beran, G. J. O., Bernard, Y. A., Berquist, E., Brandhorst, K., Bravaya, K. B., Brown, S. T., Casanova, D., Chang, C.-M., Chen, Y., Chien, S. H., Closser, K. D., Crittenden, D. L., Diedenhofen, M., DiStasio, R. A., Do, H., Dutoi, A. D., Edgar, R. G., Fatehi, S., Fusti-Molnar, L., Ghysels, A., Golubeva-Zadorozhnaya, A., Gomes, J., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A. W., Hohenstein, E. G., Holden, Z. C., Jagau, T.-C., Ji, H., Kaduk, B., Khistyaev, K., Kim, J., Kim, J., King, R. A., Klunzinger, P., Kosenkov, D., Kowalczyk, T., Krauter, C. M., Lao, K. U., Laurent, A. D., Lawler, K. V., Levchenko, S. V., Lin, C. Y., Liu, F., Livshits, E., Lochan, R. C., Luenser, A., Manohar, P., Manzer, S. F., Mao, S.-P., Mardirossian, N., Marenich, A. V., Maurer, S. A., Mayhall, N. J., Neuscamman, E., Oana, C. M., Olivares-Amaya, R., O’Neill, D. P., Parkhill, J. A., Perrine, T. M., Peverati, R., Prociuk, A., Rehn, D. R., Rosta, E., Russ, N. J., Sharada, S. M., Sharma, S., Small, D. W., Sodt, A., Stein, T., Stück, D., Su, Y.-C., Thom, A. J. W., Tsuchimochi, T., Vanovschi, V., Vogt, L., Vydrov, O., Wang, T., Watson, M. A., Wenzel, J., White, A., Williams, C. F., Yang, J., Yeganeh, S., Yost, S. R., You, Z.-Q., Zhang, I. Y., Zhang, X., Zhao, Y., Brooks, B. R., Chan, G. K. L., Chipman, D. M., Cramer, C. J., Goddard, W. A., Gordon, M. S., Hehre, W. J., Klamt, A., Schaefer, H. F., Schmidt, M. W., Sherrill, C. D., Truhlar, D. G., Warshel, A., Xu, X., Aspuru-Guzik, A., Baer, R., Bell, A. T., Besley, N. A., Chai, J.-D., Dreuw, A., Dunietz, B. D., Furlani, T. R., Gwaltney, S. R., Hsu, C.-P., Jung, Y., Kong, J., Lambrecht, D. S., Liang, W., Ochsenfeld, C., Rassolov, V. A., Slipchenko, L. V., Subotnik, J. E., Van Voorhis, T., Herbert, J. M., Krylov, A. I., Gill, P. M. W., & Head-Gordon, M.
Venue: Molecular Physics
Publisher: Informa UK Limited
Published: 2014-09-03
Volume: 113
Issue: 2
Pages: 184-215
ISSN: 0026-8976 (ISSN-L)
1362-3028
DOI: 10.1080/00268976.2014.952696
OpenAlex: W2026172453
Cited by: 3,000
References: 8
FWCI: 98.33
Type: journal article
Language: en
Open access: closed

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This page: CoChat. (2026). Citation check: Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. https://app.cochat.ai/papers/10.1080/00268976.2014.952696
The paper: 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., Kuś, T., Landau, A., Liu, J., . . . Head-Gordon, M. (2015). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics. https://doi.org/10.1080/00268976.2014.952696

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.

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

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