The ene reaction: Comparison of results of Hartree-Fock, Moller-Plesset, CASSCF, and DFT calculations
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 Moller-Plesset and density functional theory (DFT) methods. For reproducing experimental results, both Moller-Plesset and DFT methods appear to be successful, while the CASSCF method failed to reproduce the experimental energy changes. (C) 1997 John Wiley & Sons, Inc.
- International Journal of Quantum Chemistry
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- 1097-461X; 0020-7608