Q-chem 2.0: A high-performance ab initio electronic structure program package
by Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y. H.; Besley,
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.
- Journal
- Journal of Computational Chemistry
- Volume
- 21
- Issue
- 16
- Year
- 2000
- Start Page
- 1532-1548
- URL
- https://dx.doi.org/10.1002/1096-987x(200012)21:16<1532::aid-jcc10>3.0.co;2-w
- ISBN/ISSN
- 1096-987X; 0192-8651
- DOI
- 10.1002/1096-987x(200012)21:16<1532::aid-jcc10>3.0.co;2-w