The ene reaction: Comparison of results of Hartree-Fock,Møller-Plesset,CASSCF, and DFT calculations |
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Authors: | Julianto Pranata |
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Abstract: | Structural and energetic aspects of the ene reaction were investigated using a variety of computational methods incorporating different ways of accounting for electron correlation. Compared to the noncorrelated Hartree-Fock method, opposing trends were observed in the geometry of the transition state when using the Complete Active Space-Self Consistent Field (CASSCF) method versus Møller-Plesset and density functional theory (DFT) methods. For reproducing experimental results, both Møller-Plesset and DFT methods appear to be successful, while the CASSCF method failed to reproduce the experimental energy changes. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 509–514, 1997 |
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Keywords: | ene reaction electron correlation Mø ller-Plesset perturbation theory multiconfigurational SCF density functional theory |
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