``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, H.
Daschel, W. Zhang, P. P. Korambath, C. Ochsenfeld, A. T.
B. Gilbert, G. S. Kedziora, D. R. Maurice, N. Nair, Y.
Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, J.
Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata,
C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G.
Hohnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople,
J. Comp. Chem. 21, 1532-1548 (2000).
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 article contains brief descriptive
discussions of the key physical features of all new algorithms and
theoretical models, together with sample calculations that illustrate their