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

• Published in: Journal of computational chemistry Vol. 21; no. 16; pp. 1532 - 1548
• Main Authors: Kong, Jing, White, Christopher A., Krylov, Anna I., Sherrill, David, Adamson, Ross D., Furlani, Thomas R., Lee, Michael S., Lee, Aaron M., Gwaltney, Steven R., Adams, Terry R., Ochsenfeld, Christian, Gilbert, Andrew T. B., Kedziora, Gary S., Rassolov, Vitaly A., Maurice, David R., Nair, Nikhil, Shao, Yihan, Besley, Nicholas A., Maslen, Paul E., Dombroski, Jeremy P., Daschel, Holger, Zhang, Weimin, Korambath, Prakashan P., Baker, Jon, Byrd, Edward F. C., Van Voorhis, Troy, Oumi, Manabu, Hirata, So, Hsu, Chao-Ping, Ishikawa, Naoto, Florian, Jan, Warshel, Arieh, Johnson, Benny G., Gill, Peter M. W., Head-Gordon, Martin, Pople, John A.
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 01-12-2000
• Subjects: computational chemistry; computer program; density functional theory; electronic structure; quantum chemistry
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W

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