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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)
Abstract
The electronic structure and low-lying electronic states of a Co(III)(diiminato)(NPh) complex have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The results have been compared to those obtained with density functional theory. The best agreement with ab initio results is obtained with a modified B3LYP functional containing a reduced amount (15%) of Hartree-Fock exchange. A relativistic basis set with 869 functions has been employed in the most extensive ab initio calculations, where a Cholesky decomposition technique was used to overcome problems arising from the large size of the two-electron integral matrix. It is shown that this approximation reproduces results obtained with the full integral set to a high accuracy, thus opening the possibility to use this approach to perform multiconfigurational wave-function-based quantum chemistry on much larger systems relative to what has been possible until now.
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te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
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Self-citationShiozaki, T., Győrffy, W., Celani, P., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3633329 · Cited by 561
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Metadata
- Authors
- Aquilante, F., Malmqvist, P.-Å., Pedersen, T. B., Ghosh, A., & Roos, B. O.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-04-16
- Volume
- 4
- Issue
- 5
- Pages
- 694-702
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2028594039
- Cited by
- 376
- References
- 1
- FWCI
- 13.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- Aquilante, F., Malmqvist, P.-Å., Pedersen, T. B., Ghosh, A., & Roos, B. O. (2008). Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh). Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct700263h
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