The ene reaction: Comparison of results of Hartree-Fock, Moller-Plesset, CASSCF, and DFT calculations
by Pranata, J.
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.
- Journal
- International Journal of Quantum Chemistry
- Volume
- 62
- Issue
- 5
- Year
- 1997
- Start Page
- 509-514
- URL
- https://dx.doi.org/10.1002/(sici)1097-461x(1997)62:5<509::aid-qua7>3.0.co;2-#
- ISBN/ISSN
- 1097-461X; 0020-7608
- DOI
- 10.1002/(sici)1097-461x(1997)62:5<509::aid-qua7>3.0.co;2-#