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• W2028594039 startingPage "694" @default.
• W2028594039 abstract "The electronic structure and low-lying electronic states of a CoIII(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." @default.
• W2028594039 created "2016-06-24" @default.
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• W2028594039 date "2008-04-16" @default.
• W2028594039 modified "2023-10-03" @default.
• W2028594039 title "Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co^III(diiminato)(NPh)" @default.
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• W2028594039 doi "https://doi.org/10.1021/ct700263h" @default.
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• W2028594039 hasPublicationYear "2008" @default.
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