Published February 2006
| public
Journal Article
Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals
- Creators
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Krylov, Anna I.
Abstract
The spin-flip (SF) approach to multireference situations (e.g., bond breaking, diradicals, and triradicals) is described. Both closed- and open-shell low-spin states are described within a single reference formalism as spin-flipping, e.g., α → β, excitations from a high-spin reference state for which both dynamical and nondynamical correlation effects are much smaller than for the corresponding low-spin state. Formally, the SF approach can be viewed as an equation-of-motion model, where target states are sought on the basis of determinants conserving the total number of electrons but changing the number of α and β electrons.
Additional Information
© 2006 American Chemical Society. Received 23 February 2005. Published online 17 August 2005. Published in print 1 February 2006. This work has been supported by the Camille and Henry Dreyfus New Faculty Awards Program, the James H. Zumberge Faculty Research and Innovation Fund of the University of Southern California, the WISE Research Fund (USC), the Petroleum Research Fund administered by the American Chemical Society (types G and AC), the National Science Foundation (CAREER award), and the Alfred P. Sloan Foundation. I thank Profs. R. A. Marcus and M. Okumura for their hospitality during my sabbatical stay at Caltech, where this Account was written.Additional details
- Eprint ID
- 73675
- DOI
- 10.1021/ar0402006
- Resolver ID
- CaltechAUTHORS:20170124-152946211
- Camille and Henry Dreyfus Foundation
- University of Southern California
- American Chemical Society Petroleum Research Fund
- NSF
- Alfred P. Sloan Foundation
- Created
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2017-01-26Created from EPrint's datestamp field
- Updated
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2021-11-11Created from EPrint's last_modified field