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Aquilante F, Malmqvist PÅ, Pedersen TB, et al. Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh). J Chem Theory Comput. 2008;4(5):694-702doi: 10.1021/ct700263h.
Aquilante, F., Malmqvist, P. �. �., 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 Co(III)(diiminato)(NPh). Journal of chemical theory and computation, 4(5), 694-702. https://doi.org/10.1021/ct700263h
Aquilante, Francesco, et al. "Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh)." Journal of chemical theory and computation vol. 4,5 (2008): 694-702. doi: https://doi.org/10.1021/ct700263h
Aquilante F, Malmqvist PÅ, Pedersen TB, Ghosh A, Roos BO. Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh). J Chem Theory Comput. 2008 May;4(5):694-702. doi: 10.1021/ct700263h. PMID: 26621084.
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J Chem Theory Comput. 2008 May;4(5):694-702. doi: 10.1021/ct700263h.

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh).

Journal of chemical theory and computation

Francesco Aquilante, Per-Åke Malmqvist, Thomas Bondo Pedersen, Abhik Ghosh, Björn Olof Roos

Affiliations

  1. Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, S-221 00 Lund, Sweden, and Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.

PMID: 26621084 DOI: 10.1021/ct700263h

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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