Users who publish papers based on Q-Chem calculations are asked to cite the official peer-reviewed literature citation for the software. For versions corresponding to 4.0 and later, this is:
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kús, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio Jr., H. Dop, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, S. Sharmaa, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhou, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xua, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. [Mol. Phys. 113, 184–215 (2015)]
Literature citations for Q-Chem v. 2.0[Kong et al.(2000)Kong, White, Krylov, Sherrill, Adamson, Furlani, Lee, Lee, Gwaltney, Adams, Ochsenfeld, Gilbert, Kedziora, Rassolov, Maurice, Nair, Shao, Besley, Maslen, Dombroski, Daschel, Zhang, Korambath, Baker, Byrd, Voorhis, Oumi, Hirata, Hsu, Ishikawa, Florian, Warshel, Johnson, Gill, Head-Gordon, and Pople] and v. 3.0[Shao et al.(2006)Shao, Fusti-Molnar, Jung, Kussmann, Ochsenfeld, Brown, Gilbert, Slipchenko, Levchenko, O’Neill, DiStasio Jr., Lochan, Wang, Beran, Besley, Herbert, Lin, Voorhis, Chien, Sodt, Steele, Rassolov, Maslen, Korambath, Adamson, Austin, Baker, Byrd, Dachsel, Doerksen, Dreuw, Dunietz, Dutoi, Furlani, Gwaltney, Heyden, Hirata, Hsu, Kedziora, Khalliulin, Klunzinger, Lee, Lee, Liang, Lotan, Nair, Peters, Proynov, Pieniazek, Rhee, Ritchie, Rosta, Sherrill, Simmonett, Subotnik, Woodcock III, Zhang, Bell, Chakraborty, Chipman, Keil, Warshel, Hehre, Schaefer III, Kong, Krylov, Gill, and Head-Gordon] are also available, and the most current list of Q-Chem authors can always be found on the website, www.q-chem.com. The primary literature is extensively referenced throughout this manual, and users are urged to cite the original literature for particular theoretical methods. This is how our large community of academic developers gets credit for its effort.