Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)
Author:
Affiliation:
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
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct700263h
Reference51 articles.
1. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.Å.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M.InAdvances in Chemical Physics: New Methods in Computational Quantum Mechanics;Prigogine, I., Rice, S. A., Eds.John Wiley & Sons:New York, 1996; Vol.XCIII, pp219–332.
2. The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes*
3. High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report
4. Reaching the Maximum Multiplicity of the Covalent Chemical Bond
5. Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems
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