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Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
Abstract
The spin-flip approach has been applied to calculate vertical and adiabatic energy separations between low-lying singlet and triplet states in diradicals. The spin-flip model describes both closed- and open-shell singlet and (low-spin) triplet states within a single reference formalism as spin-flipping, e.g., α→β, excitations from a high-spin triplet (Ms=1) reference state. Since both dynamical and nondynamical correlation effects are much smaller for the high-spin triplet states than for the corresponding singlet states, the spin-flip models yield systematically more accurate results than their traditional (non-spin-flip) counterparts. For all the diradicals studied in this work, the spin-flip variant of the coupled-cluster model with double excitations yields energy separations which are within less than 3 kcal/mol of the experimental or the highly accurate multireference values. In most cases the errors are about 1 kcal/mol.
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Cites
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Self-citationThe radical character of the acenes: A density matrix renormalization group study
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Metadata
- Authors
- Slipchenko, L. V., & Krylov, A. I.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-09-08
- Volume
- 117
- Issue
- 10
- Pages
- 4694-4708
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2005207642
- Cited by
- 358
- References
- 50
- FWCI
- 7.61
- Type
- journal article
- Language
- en
- Open access
- closed
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