Q-Chem 2.0: A high performance ab initio electronic structure
J. Kong, C. A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Bird, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople
J. Comp. Chem. 21, 1532 – 1548
Q-Chem 2.0 is a new release of an electronic structure program
package, capable of performing first principles calculations on the
ground and excited states of molecules using both density functional
theory and wave function-based methods. A review of the technical
features contained within Q-Chem 2.0 is presented.
This paper contains brief descriptive discussions of the key physical
of all new algorithms and theoretical models, together with sample
calculations that illustrate their performance.
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