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Q-Chem 2.0: a high-performanceab initio electronic structure program package

2000; Wiley; Volume: 21; Issue: 16 Linguagem: Inglês

10.1002/1096-987x(200012)21

1096-987X

Jing Kong, Christopher A. White, Anna I. Krylov, C. David Sherrill, Ross D. Adamson, Thomas R. Furlani, Michael S. Lee, Aaron M. Lee, Steven R. Gwaltney, Terry Adams, Christian Ochsenfeld, Andrew T. B. Gilbert, Gary S. Kedziora, Vitaly A. Rassolov, David Maurice, Nikhil U. Nair, Yihan Shao, Nicholas A. Besley, Paul E. Maslen, Jeremy P. Dombroski, Holger Daschel, Wei-Min Zhang, Prakashan Korambath, Jon Baker, Edward F. C. Byrd, Troy Van Voorhis, Manabu Oumi, So Hirata, Chao‐Ping Hsu, Naoto Ishikawa, Jan Florián, Arieh Warshel, Benny G. Johnson, Peter M. W. Gill, Martin Head‐Gordon, John A. Pople,

Photochemistry and Electron Transfer Studies

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 performance. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1532–1548, 2000