Method of Alternant Orbitals for Allyl
- 1 January 1961
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 34 (1), 72-73
- https://doi.org/10.1063/1.1731618
Abstract
The π‐electron correlation energy and ground‐state wave function for allyl are calculated by the method of alternant orbitals. This method accounts for 98.8% of the correlation energy given by the configuration interaction treatment. The atomic orbital spin density matrix obtained with this approximation is also included.Keywords
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