1. Q-Chem 2.0: a high-performanceab initio electronic structure program package
- Author
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Jon Baker, Edward F. C. Byrd, Troy Van Voorhis, Jan Florián, Martin Head-Gordon, Chao-Ping Hsu, T. R. Adams, Aaron M. Lee, Ross D. Adamson, Holger Daschel, David Sherrill, Christian Ochsenfeld, So Hirata, Nikhil Nair, Naoto Ishikawa, John A. Pople, Andrew T. B. Gilbert, Benny G. Johnson, Steven R. Gwaltney, Peter Gill, Yihan Shao, Arieh Warshel, David Maurice, Christopher A. White, Nicholas A. Besley, Paul E. Maslen, Weimin Zhang, Thomas R. Furlani, Anna I. Krylov, Michael S. Lee, Vitaly A. Rassolov, Jeremy P. Dombroski, Prakashan P. Korambath, Jing Kong, Gary S. Kedziora, and Manabu Oumi
- Subjects
Basis (linear algebra) ,Computer program ,Programming language ,Computer science ,Principal (computer security) ,Theoretical models ,Ab initio ,General Chemistry ,Electronic structure ,computer.software_genre ,Computational science ,Computational Mathematics ,Key (cryptography) ,Density functional theory ,computer - Abstract
Q-Chem 2.0 is a new release of an electronic structure programpackage, capable of performing first principles calculations on the ground andexcited states of molecules using both density functional theory and wavefunction-based methods. A review of the technical features contained withinQ-Chem 2.0 is presented. This article contains brief descriptive discussions of thekey physical features of all new algorithms and theoretical models, together withsample calculations that illustrate their performance. c 2000 John Wiley S electronic structure; density functional theory;computer program; computational chemistry Introduction A reader glancing casually at this article mightsuspect on the basis of its title that it is a thinlydisguised piece of marketing for a program pack-age. This is not the case. Rather, it is an attemptto document the key methodologies and algorithmsof our electronic structure program package, Q-Chem 2.0, in a complete and scientifically accurateway, with full references to the original literature.This is important for two principal reasons. First,while the use of electronic structure programs isburgeoning, many users of such programs do nothave much feel for the underlying algorithms thatmake large-scale calculations routine even on suchreadily available hardware as personal computers.Therefore, a link between the program package andthe original literature that is written at the level ofan introductory overview can be a useful bridge.Second, while citations of large-scale commercialprograms in published applications are tradition-ally part of the conditions of use of such codes, they
- Published
- 2000